REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kw0_1_A DATA FIRST_RESID 118 DATA SEQUENCE VPWFPRTIQE LDRFANQILS YGAELDADHP GFKDPVYRAR RKQFADIAYN DATA SEQUENCE YRHGQPIPRV EYMEEEKKTW GTVFKTLKSL YKTHACYEYN HIFPLLEKYC DATA SEQUENCE GFHEDNIPQL EDVSQFLQTC TGFRLRPVAG LLSSRDFLGG LAFRVFHCTQ DATA SEQUENCE YIRHGSKPMY TPEPDICHEL LGHVPLFSDR SFAQFSQEIG LASLGAPDEY DATA SEQUENCE IEKLATIYWF TVEFGLCKQG DSIKAYGAGL LSSFGELQYC LSEKPKLLPL DATA SEQUENCE ELEKTAIQNY TVTEFQPLYY VAESFNDAKE KVRNFAATIP RPFSVRYDPY DATA SEQUENCE TQRIEVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 118 V HA 0.000 nan 4.120 nan 0.000 0.244 118 V C 0.000 176.234 176.094 0.233 0.000 1.182 118 V CA 0.000 62.433 62.300 0.222 0.000 1.235 118 V CB 0.000 32.033 31.823 0.350 0.000 1.184 119 P HA 0.195 nan 4.420 nan 0.000 0.271 119 P C -0.726 176.799 177.300 0.375 0.000 1.216 119 P CA 0.130 63.387 63.100 0.260 0.000 0.776 119 P CB 0.619 32.439 31.700 0.199 0.000 0.881 120 W N 5.583 126.984 121.300 0.169 0.000 2.397 120 W HA 0.268 4.962 4.660 0.057 0.000 0.327 120 W C -0.726 175.909 176.519 0.193 0.000 1.421 120 W CA -0.175 57.243 57.345 0.122 0.000 1.288 120 W CB -0.112 29.370 29.460 0.036 0.000 1.312 120 W HN 0.304 nan 8.180 nan 0.000 0.559 121 F N 6.626 126.132 119.950 -0.740 0.000 2.538 121 F HA 0.724 5.286 4.527 0.058 0.000 0.325 121 F C -2.293 172.798 175.800 -1.181 0.000 1.066 121 F CA -4.172 53.398 58.000 -0.718 0.000 0.946 121 F CB 0.009 38.829 39.000 -0.301 0.000 1.199 121 F HN 0.126 nan 8.300 nan 0.000 0.473 122 P HA 0.170 nan 4.420 nan 0.000 0.268 122 P C -0.384 176.886 177.300 -0.049 0.000 1.204 122 P CA -0.061 62.847 63.100 -0.321 0.000 0.768 122 P CB 1.536 33.399 31.700 0.272 0.000 0.842 123 R N 0.633 121.091 120.500 -0.070 0.000 2.254 123 R HA 0.142 4.517 4.340 0.058 0.000 0.193 123 R C 0.906 177.373 176.300 0.279 0.000 0.929 123 R CA 0.809 56.941 56.100 0.053 0.000 1.038 123 R CB -0.302 29.944 30.300 -0.091 0.000 1.009 123 R HN 0.631 nan 8.270 nan 0.000 0.512 124 T N -3.469 111.211 114.554 0.211 0.000 2.924 124 T HA 0.328 4.713 4.350 0.058 0.000 0.291 124 T C 1.019 175.618 174.700 -0.169 0.000 1.045 124 T CA -0.808 61.386 62.100 0.158 0.000 1.015 124 T CB 1.532 70.418 68.868 0.031 0.000 1.103 124 T HN 0.018 nan 8.240 nan 0.000 0.496 125 I N 0.806 121.234 120.570 -0.235 0.000 2.756 125 I HA -0.116 4.088 4.170 0.058 0.000 0.262 125 I C 1.844 177.596 176.117 -0.607 0.000 1.225 125 I CA 1.124 62.035 61.300 -0.647 0.000 1.472 125 I CB 0.029 37.886 38.000 -0.240 0.000 1.094 125 I HN 0.700 nan 8.210 nan 0.000 0.454 126 Q N 0.158 119.667 119.800 -0.485 0.000 2.354 126 Q HA -0.060 4.315 4.340 0.058 0.000 0.203 126 Q C 1.573 177.453 176.000 -0.201 0.000 0.933 126 Q CA 0.666 56.230 55.803 -0.399 0.000 0.901 126 Q CB -0.030 28.551 28.738 -0.262 0.000 1.007 126 Q HN 0.450 nan 8.270 nan 0.000 0.495 127 E N 0.284 120.392 120.200 -0.153 0.000 2.511 127 E HA -0.011 4.374 4.350 0.058 0.000 0.196 127 E C 1.095 177.643 176.600 -0.086 0.000 1.066 127 E CA 0.028 56.423 56.400 -0.007 0.000 0.871 127 E CB 0.041 29.829 29.700 0.146 0.000 0.863 127 E HN 0.378 nan 8.360 nan 0.000 0.520 128 L N 0.787 121.817 121.223 -0.321 0.000 2.141 128 L HA -0.176 4.198 4.340 0.058 0.000 0.209 128 L C 1.667 178.082 176.870 -0.758 0.000 1.094 128 L CA 0.757 55.170 54.840 -0.712 0.000 0.763 128 L CB -0.288 41.497 42.059 -0.456 0.000 0.908 128 L HN 0.092 nan 8.230 nan 0.000 0.437 129 D N 0.014 120.228 120.400 -0.310 0.000 2.221 129 D HA -0.159 4.516 4.640 0.058 0.000 0.204 129 D C 2.273 178.490 176.300 -0.139 0.000 0.982 129 D CA 0.726 54.630 54.000 -0.159 0.000 0.857 129 D CB -0.171 40.602 40.800 -0.045 0.000 0.934 129 D HN 0.226 nan 8.370 nan 0.000 0.475 130 R N 0.574 121.012 120.500 -0.102 0.000 2.097 130 R HA -0.164 4.211 4.340 0.058 0.000 0.236 130 R C 2.309 178.670 176.300 0.103 0.000 1.135 130 R CA 1.211 57.338 56.100 0.045 0.000 0.934 130 R CB -0.918 29.517 30.300 0.226 0.000 0.846 130 R HN 0.427 nan 8.270 nan 0.000 0.431 131 F N -0.702 119.338 119.950 0.150 0.000 2.727 131 F HA 0.525 5.087 4.527 0.058 0.000 0.302 131 F C 0.625 176.480 175.800 0.091 0.000 1.097 131 F CA -0.911 57.166 58.000 0.128 0.000 1.330 131 F CB -0.239 38.861 39.000 0.167 0.000 1.084 131 F HN -0.148 nan 8.300 nan 0.000 0.578 132 A N 0.990 123.658 122.820 -0.254 0.000 2.386 132 A HA 0.308 4.663 4.320 0.058 0.000 0.248 132 A C 0.880 178.514 177.584 0.084 0.000 1.082 132 A CA -0.156 51.813 52.037 -0.112 0.000 0.789 132 A CB -0.194 18.738 19.000 -0.113 0.000 1.025 132 A HN 0.491 nan 8.150 nan 0.000 0.490 133 N N -0.127 118.660 118.700 0.145 0.000 2.735 133 N HA -0.146 4.629 4.740 0.058 0.000 0.248 133 N C -0.421 175.231 175.510 0.238 0.000 1.083 133 N CA 1.414 54.617 53.050 0.255 0.000 0.703 133 N CB -1.037 37.712 38.487 0.437 0.000 1.005 133 N HN 0.809 nan 8.380 nan 0.000 0.550 134 Q N 0.619 120.523 119.800 0.172 0.000 2.640 134 Q HA 0.199 4.574 4.340 0.058 0.000 0.389 134 Q C 1.044 177.118 176.000 0.123 0.000 1.012 134 Q CA -0.512 55.376 55.803 0.141 0.000 1.060 134 Q CB 0.370 29.198 28.738 0.149 0.000 1.332 134 Q HN 0.398 nan 8.270 nan 0.000 0.418 135 I N -1.639 119.015 120.570 0.141 0.000 3.058 135 I HA -0.049 4.156 4.170 0.058 0.000 0.299 135 I C -0.409 175.743 176.117 0.058 0.000 1.238 135 I CA 0.903 62.266 61.300 0.105 0.000 1.423 135 I CB -0.023 38.054 38.000 0.127 0.000 1.330 135 I HN 0.230 nan 8.210 nan 0.000 0.589 136 L N 3.459 124.690 121.223 0.013 0.000 2.218 136 L HA 0.714 5.089 4.340 0.058 0.000 0.243 136 L C 0.057 176.874 176.870 -0.089 0.000 1.132 136 L CA -0.706 54.114 54.840 -0.033 0.000 1.052 136 L CB 1.394 43.423 42.059 -0.049 0.000 1.599 136 L HN 0.908 nan 8.230 nan 0.000 0.468 137 S N -2.211 113.401 115.700 -0.146 0.000 2.588 137 S HA 0.431 4.936 4.470 0.058 0.000 0.269 137 S C -1.072 173.402 174.600 -0.210 0.000 1.157 137 S CA -0.481 57.605 58.200 -0.190 0.000 0.824 137 S CB 0.945 64.075 63.200 -0.116 0.000 1.126 137 S HN 0.461 nan 8.310 nan 0.000 0.464 138 Y N 1.455 121.738 120.300 -0.027 0.000 2.493 138 Y HA 0.291 4.875 4.550 0.057 0.000 0.275 138 Y C 1.823 177.689 175.900 -0.056 0.000 1.183 138 Y CA 0.095 58.186 58.100 -0.016 0.000 1.258 138 Y CB 0.340 38.818 38.460 0.030 0.000 1.108 138 Y HN 1.083 nan 8.280 nan 0.000 0.521 139 G N 1.051 109.861 108.800 0.016 0.000 2.323 139 G HA2 -0.305 3.690 3.960 0.058 0.000 0.292 139 G HA3 -0.305 3.690 3.960 0.058 0.000 0.292 139 G C 0.681 175.559 174.900 -0.037 0.000 1.040 139 G CA 0.450 45.535 45.100 -0.025 0.000 0.942 139 G HN 0.536 nan 8.290 nan 0.000 0.506 140 A N -1.169 121.568 122.820 -0.138 0.000 2.430 140 A HA 0.580 4.935 4.320 0.058 0.000 0.243 140 A C 1.648 179.101 177.584 -0.218 0.000 1.254 140 A CA 1.193 53.172 52.037 -0.097 0.000 0.914 140 A CB 0.129 19.067 19.000 -0.103 0.000 0.998 140 A HN 0.493 nan 8.150 nan 0.000 0.515 141 E N 0.757 120.749 120.200 -0.347 0.000 2.000 141 E HA -0.163 4.222 4.350 0.058 0.000 0.199 141 E C 1.052 177.662 176.600 0.016 0.000 1.011 141 E CA 1.509 57.766 56.400 -0.237 0.000 0.836 141 E CB -0.441 29.168 29.700 -0.151 0.000 0.778 141 E HN 0.593 nan 8.360 nan 0.000 0.462 142 L N 1.305 122.533 121.223 0.008 0.000 2.786 142 L HA 0.044 4.419 4.340 0.058 0.000 0.250 142 L C -0.035 176.866 176.870 0.052 0.000 1.151 142 L CA -0.057 54.804 54.840 0.035 0.000 0.910 142 L CB -0.722 41.347 42.059 0.015 0.000 1.082 142 L HN 0.015 nan 8.230 nan 0.000 0.433 143 D N 0.365 120.824 120.400 0.098 0.000 2.295 143 D HA 0.300 4.975 4.640 0.058 0.000 0.248 143 D C 1.000 177.341 176.300 0.067 0.000 1.154 143 D CA 0.059 54.125 54.000 0.110 0.000 0.857 143 D CB 1.740 42.699 40.800 0.264 0.000 1.117 143 D HN 0.110 nan 8.370 nan 0.000 0.468 144 A N 3.168 125.986 122.820 -0.003 0.000 2.216 144 A HA -0.118 4.237 4.320 0.058 0.000 0.214 144 A C 1.682 179.204 177.584 -0.103 0.000 1.160 144 A CA 0.820 52.837 52.037 -0.034 0.000 0.725 144 A CB -0.089 18.889 19.000 -0.037 0.000 0.784 144 A HN 0.615 nan 8.150 nan 0.000 0.472 145 D N -0.908 119.366 120.400 -0.211 0.000 2.289 145 D HA -0.046 4.629 4.640 0.058 0.000 0.207 145 D C 0.338 176.310 176.300 -0.547 0.000 0.966 145 D CA 0.724 54.464 54.000 -0.433 0.000 0.868 145 D CB 0.022 40.449 40.800 -0.621 0.000 0.943 145 D HN 0.532 nan 8.370 nan 0.000 0.514 146 H N -0.696 118.423 119.070 0.081 0.000 2.340 146 H HA 0.244 4.834 4.556 0.056 0.000 0.233 146 H C -1.915 173.424 175.328 0.019 0.000 1.435 146 H CA -1.532 54.564 56.048 0.080 0.000 1.389 146 H CB 1.254 31.215 29.762 0.331 0.000 1.491 146 H HN 0.138 nan 8.280 nan 0.000 0.518 147 P HA -0.109 nan 4.420 nan 0.000 0.220 147 P C 1.973 179.111 177.300 -0.271 0.000 1.148 147 P CA 1.153 64.200 63.100 -0.089 0.000 0.803 147 P CB 0.210 31.852 31.700 -0.097 0.000 0.782 148 G N -0.277 108.184 108.800 -0.564 0.000 2.556 148 G HA2 -0.312 3.682 3.960 0.058 0.000 0.220 148 G HA3 -0.312 3.682 3.960 0.058 0.000 0.220 148 G C 1.136 175.520 174.900 -0.860 0.000 1.156 148 G CA 0.786 45.178 45.100 -1.180 0.000 0.766 148 G HN 0.165 nan 8.290 nan 0.000 0.583 149 F N 1.144 120.872 119.950 -0.370 0.000 2.184 149 F HA -0.070 4.493 4.527 0.061 0.000 0.301 149 F C 2.575 178.370 175.800 -0.008 0.000 1.076 149 F CA 1.563 59.474 58.000 -0.149 0.000 1.295 149 F CB -0.269 38.719 39.000 -0.020 0.000 1.026 149 F HN 0.033 nan 8.300 nan 0.000 0.494 150 K N -0.071 120.386 120.400 0.095 0.000 2.288 150 K HA -0.094 4.261 4.320 0.058 0.000 0.201 150 K C 0.276 176.924 176.600 0.079 0.000 1.048 150 K CA 0.362 56.701 56.287 0.087 0.000 0.956 150 K CB -0.542 31.986 32.500 0.046 0.000 0.746 150 K HN -0.012 nan 8.250 nan 0.000 0.461 151 D N 1.272 121.694 120.400 0.037 0.000 2.426 151 D HA -0.052 4.623 4.640 0.058 0.000 0.261 151 D C -1.553 174.870 176.300 0.205 0.000 1.245 151 D CA -1.296 52.779 54.000 0.125 0.000 0.917 151 D CB 1.027 41.947 40.800 0.200 0.000 1.123 151 D HN 0.036 nan 8.370 nan 0.000 0.508 152 P HA -0.161 nan 4.420 nan 0.000 0.218 152 P C 1.567 178.945 177.300 0.131 0.000 1.148 152 P CA 0.515 63.690 63.100 0.125 0.000 0.822 152 P CB 0.432 32.184 31.700 0.087 0.000 0.784 153 V N -0.846 119.160 119.914 0.152 0.000 2.358 153 V HA -0.234 3.921 4.120 0.058 0.000 0.246 153 V C 2.654 178.849 176.094 0.169 0.000 1.047 153 V CA 1.657 64.038 62.300 0.136 0.000 1.035 153 V CB -1.538 30.366 31.823 0.136 0.000 0.658 153 V HN -0.011 nan 8.190 nan 0.000 0.452 154 Y N 1.524 121.907 120.300 0.138 0.000 2.145 154 Y HA -0.253 4.322 4.550 0.041 0.000 0.286 154 Y C 2.693 178.666 175.900 0.122 0.000 1.145 154 Y CA 1.861 60.061 58.100 0.166 0.000 1.148 154 Y CB -0.222 38.388 38.460 0.251 0.000 0.981 154 Y HN 0.091 nan 8.280 nan 0.000 0.507 155 R N -0.010 120.577 120.500 0.145 0.000 2.096 155 R HA -0.132 4.243 4.340 0.058 0.000 0.235 155 R C 2.546 178.826 176.300 -0.034 0.000 1.127 155 R CA 1.239 57.362 56.100 0.039 0.000 0.968 155 R CB -0.629 29.751 30.300 0.134 0.000 0.861 155 R HN 0.455 nan 8.270 nan 0.000 0.440 156 A N 0.891 123.710 122.820 -0.002 0.000 1.898 156 A HA -0.170 4.185 4.320 0.058 0.000 0.216 156 A C 2.102 179.643 177.584 -0.072 0.000 1.181 156 A CA 1.340 53.363 52.037 -0.024 0.000 0.620 156 A CB -0.334 18.663 19.000 -0.004 0.000 0.819 156 A HN 0.085 nan 8.150 nan 0.000 0.442 157 R N 0.078 120.533 120.500 -0.075 0.000 2.083 157 R HA -0.049 4.326 4.340 0.058 0.000 0.237 157 R C 2.260 178.518 176.300 -0.070 0.000 1.137 157 R CA 1.829 57.878 56.100 -0.085 0.000 0.951 157 R CB -0.469 29.834 30.300 0.006 0.000 0.851 157 R HN 0.520 nan 8.270 nan 0.000 0.434 158 R N -0.114 120.296 120.500 -0.151 0.000 2.152 158 R HA -0.135 4.240 4.340 0.058 0.000 0.232 158 R C 1.987 178.243 176.300 -0.074 0.000 1.117 158 R CA 1.506 57.513 56.100 -0.155 0.000 0.981 158 R CB -0.200 29.844 30.300 -0.426 0.000 0.870 158 R HN 0.068 nan 8.270 nan 0.000 0.451 159 K N 1.341 121.696 120.400 -0.075 0.000 2.097 159 K HA -0.129 4.226 4.320 0.058 0.000 0.205 159 K C 1.859 178.423 176.600 -0.061 0.000 1.050 159 K CA 1.469 57.736 56.287 -0.033 0.000 0.938 159 K CB 0.030 32.518 32.500 -0.020 0.000 0.718 159 K HN 0.141 nan 8.250 nan 0.000 0.442 160 Q N -0.845 118.864 119.800 -0.153 0.000 2.050 160 Q HA -0.091 4.284 4.340 0.058 0.000 0.202 160 Q C 1.965 177.793 176.000 -0.286 0.000 0.980 160 Q CA 1.884 57.529 55.803 -0.264 0.000 0.840 160 Q CB -0.199 28.272 28.738 -0.445 0.000 0.898 160 Q HN 0.338 nan 8.270 nan 0.000 0.424 161 F N 0.205 120.107 119.950 -0.080 0.000 2.293 161 F HA -0.122 4.435 4.527 0.049 0.000 0.300 161 F C 2.332 178.057 175.800 -0.125 0.000 1.086 161 F CA 0.537 58.497 58.000 -0.067 0.000 1.375 161 F CB -0.167 38.846 39.000 0.023 0.000 1.045 161 F HN 0.089 nan 8.300 nan 0.000 0.516 162 A N 0.032 122.842 122.820 -0.016 0.000 1.898 162 A HA -0.183 4.172 4.320 0.058 0.000 0.216 162 A C 1.930 179.258 177.584 -0.427 0.000 1.181 162 A CA 1.934 53.796 52.037 -0.291 0.000 0.620 162 A CB -0.688 18.239 19.000 -0.122 0.000 0.819 162 A HN 0.226 nan 8.150 nan 0.000 0.442 163 D N 0.053 120.407 120.400 -0.075 0.000 2.178 163 D HA -0.103 4.572 4.640 0.058 0.000 0.201 163 D C 1.827 178.142 176.300 0.025 0.000 0.980 163 D CA 1.062 55.100 54.000 0.064 0.000 0.842 163 D CB -0.281 40.550 40.800 0.051 0.000 0.948 163 D HN 0.548 nan 8.370 nan 0.000 0.472 164 I N 0.990 121.547 120.570 -0.021 0.000 2.315 164 I HA -0.196 4.009 4.170 0.058 0.000 0.248 164 I C 2.450 178.595 176.117 0.046 0.000 1.117 164 I CA 0.755 62.071 61.300 0.027 0.000 1.404 164 I CB -0.135 37.886 38.000 0.036 0.000 1.071 164 I HN -0.088 nan 8.210 nan 0.000 0.419 165 A N 0.220 122.995 122.820 -0.074 0.000 1.929 165 A HA -0.174 4.181 4.320 0.058 0.000 0.216 165 A C 2.029 179.629 177.584 0.027 0.000 1.176 165 A CA 1.305 53.287 52.037 -0.093 0.000 0.628 165 A CB -0.679 18.169 19.000 -0.253 0.000 0.816 165 A HN 0.370 nan 8.150 nan 0.000 0.444 166 Y N 0.304 120.666 120.300 0.104 0.000 2.337 166 Y HA -0.005 4.580 4.550 0.058 0.000 0.293 166 Y C 1.512 177.459 175.900 0.077 0.000 1.123 166 Y CA 0.790 58.938 58.100 0.081 0.000 1.201 166 Y CB -0.377 38.114 38.460 0.051 0.000 1.011 166 Y HN 0.281 nan 8.280 nan 0.000 0.545 167 N N -0.930 117.901 118.700 0.218 0.000 2.314 167 N HA -0.038 4.737 4.740 0.058 0.000 0.200 167 N C -0.665 174.918 175.510 0.123 0.000 1.135 167 N CA 0.068 53.199 53.050 0.135 0.000 0.835 167 N CB -0.358 38.186 38.487 0.095 0.000 0.989 167 N HN 0.291 nan 8.380 nan 0.000 0.478 168 Y N 0.770 121.098 120.300 0.047 0.000 2.361 168 Y HA 0.486 5.071 4.550 0.058 0.000 0.332 168 Y C -0.257 175.660 175.900 0.028 0.000 1.101 168 Y CA -0.790 57.324 58.100 0.024 0.000 1.137 168 Y CB 0.839 39.307 38.460 0.013 0.000 1.207 168 Y HN -0.204 nan 8.280 nan 0.000 0.463 169 R N 2.929 122.967 120.500 -0.770 0.000 2.651 169 R HA 0.179 4.554 4.340 0.058 0.000 0.278 169 R C -1.459 174.495 176.300 -0.577 0.000 1.010 169 R CA -1.298 54.549 56.100 -0.422 0.000 0.896 169 R CB 1.176 31.352 30.300 -0.207 0.000 1.211 169 R HN 0.841 nan 8.270 nan 0.000 0.456 170 H N 0.619 119.539 119.070 -0.250 0.000 3.181 170 H HA -0.031 4.560 4.556 0.058 0.000 0.316 170 H C 1.237 176.467 175.328 -0.163 0.000 0.995 170 H CA 2.672 58.644 56.048 -0.127 0.000 1.332 170 H CB 0.322 30.042 29.762 -0.070 0.000 1.245 170 H HN 0.762 nan 8.280 nan 0.000 0.592 171 G N 2.996 111.311 108.800 -0.808 0.000 3.922 171 G HA2 -0.285 3.710 3.960 0.058 0.000 0.208 171 G HA3 -0.285 3.710 3.960 0.058 0.000 0.208 171 G C 0.046 174.787 174.900 -0.264 0.000 1.491 171 G CA 0.122 44.898 45.100 -0.540 0.000 1.017 171 G HN 0.895 nan 8.290 nan 0.000 0.603 172 Q N 2.943 122.576 119.800 -0.279 0.000 2.450 172 Q HA 0.405 4.780 4.340 0.058 0.000 0.294 172 Q C -2.180 173.843 176.000 0.039 0.000 1.129 172 Q CA -0.146 55.563 55.803 -0.157 0.000 0.970 172 Q CB 0.090 28.676 28.738 -0.252 0.000 1.294 172 Q HN 0.522 nan 8.270 nan 0.000 0.453 173 P HA 0.209 nan 4.420 nan 0.000 0.286 173 P C -0.611 176.821 177.300 0.221 0.000 1.261 173 P CA -0.413 62.765 63.100 0.130 0.000 0.821 173 P CB 0.736 32.475 31.700 0.065 0.000 1.013 174 I N 3.488 124.154 120.570 0.161 0.000 2.668 174 I HA 0.025 4.230 4.170 0.058 0.000 0.285 174 I C -1.807 174.357 176.117 0.078 0.000 1.168 174 I CA -1.515 59.831 61.300 0.078 0.000 1.424 174 I CB -0.392 37.573 38.000 -0.059 0.000 1.377 174 I HN 0.146 nan 8.210 nan 0.000 0.560 175 P HA 0.094 nan 4.420 nan 0.000 0.264 175 P C -0.676 176.647 177.300 0.038 0.000 1.193 175 P CA 0.026 63.164 63.100 0.063 0.000 0.763 175 P CB 0.408 32.147 31.700 0.066 0.000 0.810 176 R N 1.715 122.231 120.500 0.027 0.000 2.539 176 R HA 0.468 4.843 4.340 0.058 0.000 0.275 176 R C -0.158 176.141 176.300 -0.002 0.000 1.077 176 R CA -0.501 55.611 56.100 0.020 0.000 1.097 176 R CB 0.546 30.856 30.300 0.017 0.000 1.018 176 R HN 0.251 nan 8.270 nan 0.000 0.483 177 V N 0.925 120.831 119.914 -0.013 0.000 3.141 177 V HA 0.358 4.513 4.120 0.058 0.000 0.312 177 V C -0.448 175.573 176.094 -0.122 0.000 1.157 177 V CA -1.049 61.194 62.300 -0.095 0.000 1.041 177 V CB 2.323 34.065 31.823 -0.135 0.000 1.071 177 V HN 0.700 nan 8.190 nan 0.000 0.441 178 E N 0.053 120.146 120.200 -0.178 0.000 2.183 178 E HA 0.557 4.942 4.350 0.058 0.000 0.271 178 E C -1.873 174.621 176.600 -0.177 0.000 0.919 178 E CA -0.471 55.872 56.400 -0.095 0.000 0.781 178 E CB 2.093 31.764 29.700 -0.050 0.000 1.140 178 E HN 0.581 nan 8.360 nan 0.000 0.402 179 Y N 1.277 121.602 120.300 0.041 0.000 2.453 179 Y HA 0.334 4.915 4.550 0.052 0.000 0.326 179 Y C 0.763 176.692 175.900 0.047 0.000 1.186 179 Y CA -0.850 57.293 58.100 0.072 0.000 1.200 179 Y CB 1.107 39.593 38.460 0.044 0.000 1.247 179 Y HN 0.301 nan 8.280 nan 0.000 0.482 180 M N 0.867 120.599 119.600 0.219 0.000 2.163 180 M HA 0.053 4.568 4.480 0.058 0.000 0.305 180 M C 1.344 177.720 176.300 0.127 0.000 1.166 180 M CA -0.211 55.169 55.300 0.133 0.000 1.132 180 M CB 0.470 33.139 32.600 0.114 0.000 1.413 180 M HN 0.719 nan 8.290 nan 0.000 0.478 181 E N 1.158 121.409 120.200 0.086 0.000 2.077 181 E HA -0.171 4.214 4.350 0.058 0.000 0.193 181 E C 1.643 178.289 176.600 0.077 0.000 0.989 181 E CA 1.618 58.061 56.400 0.072 0.000 0.800 181 E CB 0.018 29.750 29.700 0.052 0.000 0.746 181 E HN 0.565 nan 8.360 nan 0.000 0.452 182 E N 0.340 120.585 120.200 0.075 0.000 2.077 182 E HA -0.184 4.201 4.350 0.058 0.000 0.193 182 E C 2.009 178.663 176.600 0.089 0.000 0.989 182 E CA 0.859 57.298 56.400 0.065 0.000 0.800 182 E CB -0.201 29.525 29.700 0.044 0.000 0.746 182 E HN 0.442 nan 8.360 nan 0.000 0.452 183 E N 1.271 121.549 120.200 0.130 0.000 2.110 183 E HA -0.149 4.236 4.350 0.058 0.000 0.193 183 E C 2.026 178.696 176.600 0.116 0.000 0.988 183 E CA 0.862 57.358 56.400 0.160 0.000 0.804 183 E CB -0.066 29.806 29.700 0.287 0.000 0.745 183 E HN 0.189 nan 8.360 nan 0.000 0.458 184 K N 1.036 121.497 120.400 0.101 0.000 2.097 184 K HA -0.095 4.260 4.320 0.058 0.000 0.205 184 K C 2.070 178.751 176.600 0.135 0.000 1.050 184 K CA 0.896 57.233 56.287 0.083 0.000 0.938 184 K CB 0.011 32.548 32.500 0.061 0.000 0.718 184 K HN -0.022 nan 8.250 nan 0.000 0.442 185 K N 0.249 120.714 120.400 0.107 0.000 2.026 185 K HA -0.090 4.264 4.320 0.058 0.000 0.208 185 K C 2.213 178.880 176.600 0.113 0.000 1.048 185 K CA 1.661 58.006 56.287 0.096 0.000 0.929 185 K CB -0.149 32.393 32.500 0.070 0.000 0.713 185 K HN 0.094 nan 8.250 nan 0.000 0.439 186 T N 0.791 115.418 114.554 0.121 0.000 2.652 186 T HA -0.208 4.176 4.350 0.058 0.000 0.267 186 T C 1.227 176.022 174.700 0.157 0.000 1.039 186 T CA 1.292 63.469 62.100 0.129 0.000 1.153 186 T CB -0.321 68.621 68.868 0.123 0.000 0.863 186 T HN 0.471 nan 8.240 nan 0.000 0.428 187 W N 2.061 123.370 121.300 0.015 0.000 2.342 187 W HA -0.100 4.592 4.660 0.053 0.000 0.297 187 W C 2.225 178.791 176.519 0.079 0.000 1.213 187 W CA 1.238 58.591 57.345 0.014 0.000 1.251 187 W CB -0.844 28.550 29.460 -0.110 0.000 1.136 187 W HN 0.349 nan 8.180 nan 0.000 0.526 188 G N 0.352 109.245 108.800 0.156 0.000 2.418 188 G HA2 -0.255 3.740 3.960 0.058 0.000 0.217 188 G HA3 -0.255 3.740 3.960 0.058 0.000 0.217 188 G C 1.479 176.398 174.900 0.031 0.000 1.158 188 G CA 1.718 46.874 45.100 0.094 0.000 0.771 188 G HN 0.288 nan 8.290 nan 0.000 0.545 189 T N 0.774 115.351 114.554 0.038 0.000 2.737 189 T HA -0.073 4.312 4.350 0.058 0.000 0.265 189 T C 2.568 177.271 174.700 0.005 0.000 1.038 189 T CA 1.142 63.251 62.100 0.016 0.000 1.144 189 T CB -0.305 68.610 68.868 0.077 0.000 0.866 189 T HN 0.039 nan 8.240 nan 0.000 0.434 190 V N 1.172 121.130 119.914 0.074 0.000 2.233 190 V HA -0.168 3.987 4.120 0.058 0.000 0.247 190 V C 1.996 178.029 176.094 -0.103 0.000 1.050 190 V CA 1.882 64.248 62.300 0.109 0.000 1.010 190 V CB -0.771 31.051 31.823 -0.002 0.000 0.637 190 V HN 0.393 nan 8.190 nan 0.000 0.444 191 F N 1.107 120.785 119.950 -0.454 0.000 2.043 191 F HA -0.277 4.285 4.527 0.058 0.000 0.297 191 F C 2.482 178.125 175.800 -0.262 0.000 1.121 191 F CA 2.507 60.233 58.000 -0.456 0.000 1.199 191 F CB -0.225 38.376 39.000 -0.664 0.000 0.968 191 F HN -0.008 nan 8.300 nan 0.000 0.478 192 K N -0.233 120.173 120.400 0.010 0.000 2.209 192 K HA -0.093 4.262 4.320 0.058 0.000 0.204 192 K C 1.870 178.313 176.600 -0.261 0.000 1.048 192 K CA 1.917 58.167 56.287 -0.062 0.000 0.940 192 K CB -0.639 31.866 32.500 0.008 0.000 0.729 192 K HN 0.299 nan 8.250 nan 0.000 0.451 193 T N 0.550 114.892 114.554 -0.353 0.000 2.851 193 T HA 0.019 4.404 4.350 0.058 0.000 0.262 193 T C 1.692 176.070 174.700 -0.537 0.000 1.043 193 T CA 1.013 62.801 62.100 -0.521 0.000 1.140 193 T CB -0.102 68.186 68.868 -0.968 0.000 0.872 193 T HN 0.076 nan 8.240 nan 0.000 0.446 194 L N 0.749 121.638 121.223 -0.557 0.000 2.027 194 L HA -0.037 4.338 4.340 0.058 0.000 0.206 194 L C 2.715 178.767 176.870 -1.362 0.000 1.074 194 L CA 1.274 55.577 54.840 -0.894 0.000 0.745 194 L CB -0.441 41.109 42.059 -0.849 0.000 0.898 194 L HN 0.166 nan 8.230 nan 0.000 0.433 195 K N -0.421 119.347 120.400 -1.052 0.000 2.113 195 K HA -0.241 4.113 4.320 0.058 0.000 0.208 195 K C 2.380 178.697 176.600 -0.472 0.000 1.047 195 K CA 1.734 57.559 56.287 -0.769 0.000 0.928 195 K CB -0.083 32.101 32.500 -0.527 0.000 0.716 195 K HN 0.160 nan 8.250 nan 0.000 0.446 196 S N 0.227 115.678 115.700 -0.414 0.000 2.406 196 S HA -0.010 4.495 4.470 0.058 0.000 0.228 196 S C 1.811 176.264 174.600 -0.246 0.000 1.020 196 S CA 0.593 58.635 58.200 -0.263 0.000 0.965 196 S CB -0.044 63.016 63.200 -0.233 0.000 0.798 196 S HN 0.306 nan 8.310 nan 0.000 0.488 197 L N -0.080 120.914 121.223 -0.382 0.000 2.179 197 L HA 0.022 4.397 4.340 0.058 0.000 0.208 197 L C 2.221 179.026 176.870 -0.109 0.000 1.096 197 L CA 0.783 55.437 54.840 -0.310 0.000 0.779 197 L CB -0.678 41.065 42.059 -0.528 0.000 0.922 197 L HN 0.305 nan 8.230 nan 0.000 0.443 198 Y N 1.072 121.250 120.300 -0.203 0.000 2.193 198 Y HA -0.287 4.298 4.550 0.058 0.000 0.285 198 Y C 2.510 178.364 175.900 -0.077 0.000 1.166 198 Y CA 0.794 58.787 58.100 -0.180 0.000 1.181 198 Y CB -0.891 37.405 38.460 -0.273 0.000 0.976 198 Y HN 0.140 nan 8.280 nan 0.000 0.520 199 K N -0.745 119.707 120.400 0.086 0.000 2.113 199 K HA -0.163 4.192 4.320 0.058 0.000 0.208 199 K C 1.755 178.387 176.600 0.054 0.000 1.047 199 K CA 2.022 58.341 56.287 0.053 0.000 0.928 199 K CB -0.372 32.136 32.500 0.013 0.000 0.716 199 K HN 0.504 nan 8.250 nan 0.000 0.446 200 T N -3.791 110.809 114.554 0.077 0.000 3.003 200 T HA 0.135 4.520 4.350 0.058 0.000 0.261 200 T C 1.322 175.954 174.700 -0.113 0.000 1.003 200 T CA -0.220 61.876 62.100 -0.007 0.000 0.917 200 T CB 0.085 68.929 68.868 -0.040 0.000 1.084 200 T HN 0.203 nan 8.240 nan 0.000 0.522 201 H N 0.675 119.717 119.070 -0.047 0.000 2.695 201 H HA 0.567 5.159 4.556 0.059 0.000 0.267 201 H C 1.242 176.511 175.328 -0.098 0.000 0.973 201 H CA 0.085 56.087 56.048 -0.077 0.000 1.223 201 H CB 0.559 30.265 29.762 -0.095 0.000 1.442 201 H HN 0.450 nan 8.280 nan 0.000 0.478 202 A N 2.036 124.887 122.820 0.051 0.000 2.388 202 A HA 0.267 4.622 4.320 0.058 0.000 0.257 202 A C 0.945 178.504 177.584 -0.041 0.000 1.095 202 A CA -0.378 51.593 52.037 -0.110 0.000 0.791 202 A CB -0.057 18.808 19.000 -0.225 0.000 1.029 202 A HN 0.551 nan 8.150 nan 0.000 0.489 203 C N 1.591 120.849 119.300 -0.070 0.000 2.700 203 C HA 0.315 4.810 4.460 0.058 0.000 0.397 203 C C 1.510 176.579 174.990 0.131 0.000 1.301 203 C CA -0.180 58.851 59.018 0.022 0.000 2.219 203 C CB -0.910 26.800 27.740 -0.050 0.000 2.699 203 C HN 0.948 nan 8.230 nan 0.000 0.669 204 Y N 1.823 122.150 120.300 0.045 0.000 2.040 204 Y HA -0.213 4.372 4.550 0.059 0.000 0.275 204 Y C 2.290 178.223 175.900 0.054 0.000 1.171 204 Y CA 2.796 60.916 58.100 0.032 0.000 1.123 204 Y CB -0.479 37.937 38.460 -0.075 0.000 0.963 204 Y HN 0.833 nan 8.280 nan 0.000 0.493 205 E N -0.509 119.753 120.200 0.103 0.000 2.065 205 E HA -0.304 4.081 4.350 0.058 0.000 0.201 205 E C 2.013 178.601 176.600 -0.020 0.000 1.016 205 E CA 2.065 58.473 56.400 0.013 0.000 0.818 205 E CB -0.986 28.860 29.700 0.243 0.000 0.749 205 E HN 0.745 nan 8.360 nan 0.000 0.453 206 Y N 1.486 121.752 120.300 -0.058 0.000 2.097 206 Y HA -0.252 4.332 4.550 0.057 0.000 0.282 206 Y C 1.781 177.601 175.900 -0.133 0.000 1.152 206 Y CA 1.782 59.800 58.100 -0.138 0.000 1.136 206 Y CB -0.164 38.152 38.460 -0.240 0.000 0.975 206 Y HN 0.030 nan 8.280 nan 0.000 0.498 207 N N -0.524 118.215 118.700 0.066 0.000 2.364 207 N HA -0.163 4.612 4.740 0.058 0.000 0.183 207 N C 0.989 176.444 175.510 -0.092 0.000 1.022 207 N CA 1.433 54.483 53.050 0.001 0.000 0.883 207 N CB -0.414 38.117 38.487 0.074 0.000 0.965 207 N HN 0.539 nan 8.380 nan 0.000 0.438 208 H N -0.711 118.186 119.070 -0.288 0.000 2.553 208 H HA 0.297 4.888 4.556 0.058 0.000 0.265 208 H C 1.699 176.915 175.328 -0.188 0.000 0.964 208 H CA 0.208 56.096 56.048 -0.266 0.000 1.156 208 H CB 0.396 29.894 29.762 -0.439 0.000 1.411 208 H HN 0.196 nan 8.280 nan 0.000 0.558 209 I N -1.556 118.938 120.570 -0.127 0.000 3.172 209 I HA -0.094 4.111 4.170 0.058 0.000 0.278 209 I C 1.605 177.588 176.117 -0.224 0.000 1.174 209 I CA 0.154 61.363 61.300 -0.152 0.000 1.445 209 I CB 0.018 37.898 38.000 -0.199 0.000 1.175 209 I HN 0.105 nan 8.210 nan 0.000 0.447 210 F N 3.176 122.843 119.950 -0.470 0.000 2.087 210 F HA -0.197 4.364 4.527 0.057 0.000 0.299 210 F C -0.605 175.009 175.800 -0.310 0.000 1.100 210 F CA 2.300 60.014 58.000 -0.476 0.000 1.226 210 F CB -1.281 37.431 39.000 -0.481 0.000 0.983 210 F HN 0.018 nan 8.300 nan 0.000 0.479 211 P HA -0.213 nan 4.420 nan 0.000 0.216 211 P C 1.930 179.090 177.300 -0.233 0.000 1.150 211 P CA 1.693 64.718 63.100 -0.125 0.000 0.843 211 P CB -0.137 31.515 31.700 -0.079 0.000 0.787 212 L N -1.541 119.573 121.223 -0.182 0.000 2.012 212 L HA -0.201 4.174 4.340 0.058 0.000 0.210 212 L C 2.455 179.144 176.870 -0.302 0.000 1.073 212 L CA 1.563 56.372 54.840 -0.052 0.000 0.748 212 L CB -1.236 40.939 42.059 0.193 0.000 0.891 212 L HN -0.020 nan 8.230 nan 0.000 0.431 213 L N -0.522 120.299 121.223 -0.671 0.000 2.079 213 L HA -0.220 4.155 4.340 0.058 0.000 0.210 213 L C 2.551 178.934 176.870 -0.812 0.000 1.081 213 L CA 1.301 55.435 54.840 -1.177 0.000 0.752 213 L CB -0.610 40.279 42.059 -1.948 0.000 0.896 213 L HN 0.303 nan 8.230 nan 0.000 0.433 214 E N 0.162 119.981 120.200 -0.635 0.000 2.051 214 E HA -0.255 4.130 4.350 0.058 0.000 0.192 214 E C 2.123 178.557 176.600 -0.277 0.000 0.991 214 E CA 1.281 57.446 56.400 -0.390 0.000 0.799 214 E CB 0.002 29.592 29.700 -0.184 0.000 0.748 214 E HN 0.327 nan 8.360 nan 0.000 0.449 215 K N -0.627 119.591 120.400 -0.302 0.000 2.356 215 K HA 0.005 4.360 4.320 0.058 0.000 0.195 215 K C 0.752 177.134 176.600 -0.362 0.000 1.037 215 K CA 0.348 56.442 56.287 -0.323 0.000 1.014 215 K CB 0.417 32.620 32.500 -0.495 0.000 0.815 215 K HN 0.175 nan 8.250 nan 0.000 0.507 216 Y N -2.243 117.993 120.300 -0.106 0.000 2.500 216 Y HA 0.117 4.701 4.550 0.058 0.000 0.246 216 Y C 1.459 177.277 175.900 -0.136 0.000 1.146 216 Y CA -0.690 57.380 58.100 -0.050 0.000 1.230 216 Y CB 0.907 39.419 38.460 0.086 0.000 1.214 216 Y HN 0.104 nan 8.280 nan 0.000 0.526 217 C N -0.855 118.373 119.300 -0.121 0.000 3.931 217 C HA 0.461 4.956 4.460 0.058 0.000 0.378 217 C C 1.651 176.681 174.990 0.066 0.000 1.554 217 C CA 0.713 59.685 59.018 -0.077 0.000 1.926 217 C CB 0.039 27.592 27.740 -0.311 0.000 2.837 217 C HN 0.733 nan 8.230 nan 0.000 0.701 218 G N 0.999 109.805 108.800 0.010 0.000 2.132 218 G HA2 -0.221 3.774 3.960 0.058 0.000 0.234 218 G HA3 -0.221 3.774 3.960 0.058 0.000 0.234 218 G C -0.159 174.605 174.900 -0.227 0.000 0.989 218 G CA -0.196 44.905 45.100 0.001 0.000 0.676 218 G HN 0.359 nan 8.290 nan 0.000 0.522 219 F N 2.083 121.683 119.950 -0.583 0.000 2.502 219 F HA 0.518 5.083 4.527 0.063 0.000 0.361 219 F C 1.124 176.467 175.800 -0.762 0.000 1.157 219 F CA 0.030 57.787 58.000 -0.405 0.000 1.096 219 F CB -0.067 38.818 39.000 -0.192 0.000 1.141 219 F HN 0.298 nan 8.300 nan 0.000 0.579 220 H N -0.223 118.644 119.070 -0.339 0.000 2.980 220 H HA 0.258 4.849 4.556 0.057 0.000 0.367 220 H C 0.697 175.616 175.328 -0.682 0.000 1.206 220 H CA -0.898 54.872 56.048 -0.463 0.000 1.126 220 H CB 1.162 30.843 29.762 -0.135 0.000 1.838 220 H HN 0.329 nan 8.280 nan 0.000 0.552 221 E N 0.520 120.545 120.200 -0.290 0.000 2.097 221 E HA -0.176 4.209 4.350 0.058 0.000 0.196 221 E C 0.185 176.848 176.600 0.104 0.000 1.000 221 E CA 1.678 58.051 56.400 -0.046 0.000 0.804 221 E CB -0.002 29.788 29.700 0.150 0.000 0.740 221 E HN 0.586 nan 8.360 nan 0.000 0.454 222 D N -0.302 120.140 120.400 0.070 0.000 3.035 222 D HA 0.160 4.835 4.640 0.058 0.000 0.290 222 D C -0.783 175.514 176.300 -0.006 0.000 1.360 222 D CA -0.529 53.504 54.000 0.056 0.000 0.862 222 D CB -0.380 40.436 40.800 0.027 0.000 1.078 222 D HN 0.013 nan 8.370 nan 0.000 0.487 223 N N 0.509 119.173 118.700 -0.061 0.000 2.875 223 N HA 0.157 4.932 4.740 0.058 0.000 0.253 223 N C -1.536 173.626 175.510 -0.579 0.000 1.296 223 N CA -0.345 52.582 53.050 -0.205 0.000 0.816 223 N CB 0.759 39.209 38.487 -0.063 0.000 1.504 223 N HN 0.047 nan 8.380 nan 0.000 0.582 224 I N 3.460 123.521 120.570 -0.847 0.000 2.505 224 I HA 0.219 4.424 4.170 0.058 0.000 0.287 224 I C -1.675 173.898 176.117 -0.907 0.000 1.104 224 I CA -1.427 59.004 61.300 -1.449 0.000 1.387 224 I CB 0.404 37.585 38.000 -1.364 0.000 1.404 224 I HN 0.353 nan 8.210 nan 0.000 0.528 225 P HA -0.023 nan 4.420 nan 0.000 0.266 225 P C -0.749 176.339 177.300 -0.354 0.000 1.195 225 P CA -0.094 62.665 63.100 -0.569 0.000 0.768 225 P CB 0.387 31.634 31.700 -0.756 0.000 0.838 226 Q N 2.154 121.855 119.800 -0.165 0.000 2.267 226 Q HA 0.180 4.555 4.340 0.058 0.000 0.255 226 Q C 1.387 177.368 176.000 -0.031 0.000 0.923 226 Q CA -0.318 55.449 55.803 -0.059 0.000 0.925 226 Q CB 1.063 29.794 28.738 -0.012 0.000 1.195 226 Q HN 0.468 nan 8.270 nan 0.000 0.417 227 L N 1.257 122.470 121.223 -0.017 0.000 2.081 227 L HA -0.274 4.101 4.340 0.058 0.000 0.212 227 L C 2.037 178.929 176.870 0.037 0.000 1.080 227 L CA 1.357 56.200 54.840 0.005 0.000 0.754 227 L CB -0.255 41.788 42.059 -0.026 0.000 0.893 227 L HN 0.625 nan 8.230 nan 0.000 0.433 228 E N 0.752 120.972 120.200 0.033 0.000 2.051 228 E HA -0.223 4.162 4.350 0.058 0.000 0.192 228 E C 1.744 178.391 176.600 0.079 0.000 0.991 228 E CA 1.681 58.113 56.400 0.052 0.000 0.799 228 E CB -0.098 29.631 29.700 0.048 0.000 0.748 228 E HN 0.407 nan 8.360 nan 0.000 0.449 229 D N -0.379 120.067 120.400 0.076 0.000 2.117 229 D HA -0.122 4.553 4.640 0.058 0.000 0.197 229 D C 2.068 178.467 176.300 0.164 0.000 0.987 229 D CA 1.201 55.264 54.000 0.105 0.000 0.829 229 D CB -0.230 40.616 40.800 0.077 0.000 0.961 229 D HN 0.144 nan 8.370 nan 0.000 0.460 230 V N 0.925 120.934 119.914 0.159 0.000 2.343 230 V HA -0.214 3.941 4.120 0.058 0.000 0.247 230 V C 2.666 178.930 176.094 0.284 0.000 1.051 230 V CA 1.805 64.252 62.300 0.245 0.000 1.036 230 V CB -0.511 31.450 31.823 0.230 0.000 0.654 230 V HN 0.194 nan 8.190 nan 0.000 0.451 231 S N -1.164 114.655 115.700 0.198 0.000 2.382 231 S HA -0.228 4.277 4.470 0.058 0.000 0.228 231 S C 2.067 176.766 174.600 0.166 0.000 1.027 231 S CA 1.384 59.690 58.200 0.176 0.000 0.991 231 S CB -0.196 63.069 63.200 0.108 0.000 0.823 231 S HN 0.580 nan 8.310 nan 0.000 0.469 232 Q N -0.039 119.855 119.800 0.157 0.000 2.050 232 Q HA -0.096 4.279 4.340 0.058 0.000 0.202 232 Q C 1.891 177.981 176.000 0.150 0.000 0.980 232 Q CA 1.407 57.288 55.803 0.129 0.000 0.840 232 Q CB -0.757 28.052 28.738 0.118 0.000 0.898 232 Q HN 0.723 nan 8.270 nan 0.000 0.424 233 F N 1.306 121.297 119.950 0.068 0.000 2.126 233 F HA -0.210 4.353 4.527 0.059 0.000 0.299 233 F C 2.017 177.854 175.800 0.060 0.000 1.096 233 F CA 1.209 59.241 58.000 0.055 0.000 1.255 233 F CB -0.257 38.786 39.000 0.072 0.000 0.997 233 F HN -0.023 nan 8.300 nan 0.000 0.479 234 L N -0.222 121.086 121.223 0.142 0.000 2.093 234 L HA -0.218 4.157 4.340 0.058 0.000 0.208 234 L C 2.520 179.400 176.870 0.017 0.000 1.085 234 L CA 1.299 56.180 54.840 0.070 0.000 0.755 234 L CB -0.785 41.422 42.059 0.247 0.000 0.904 234 L HN 0.232 nan 8.230 nan 0.000 0.435 235 Q N -0.539 119.282 119.800 0.035 0.000 2.061 235 Q HA -0.225 4.150 4.340 0.058 0.000 0.204 235 Q C 2.229 178.206 176.000 -0.037 0.000 0.984 235 Q CA 2.260 58.073 55.803 0.016 0.000 0.846 235 Q CB -0.294 28.460 28.738 0.028 0.000 0.902 235 Q HN 0.590 nan 8.270 nan 0.000 0.421 236 T N -2.631 111.868 114.554 -0.091 0.000 3.072 236 T HA -0.042 4.343 4.350 0.058 0.000 0.266 236 T C 1.872 176.462 174.700 -0.184 0.000 1.127 236 T CA 0.724 62.748 62.100 -0.127 0.000 1.107 236 T CB -0.258 68.525 68.868 -0.142 0.000 0.910 236 T HN 0.247 nan 8.240 nan 0.000 0.513 237 C N 1.603 120.760 119.300 -0.239 0.000 2.568 237 C HA 0.284 4.779 4.460 0.058 0.000 0.284 237 C C 2.643 177.592 174.990 -0.069 0.000 1.338 237 C CA 1.034 59.913 59.018 -0.232 0.000 1.724 237 C CB -0.119 27.396 27.740 -0.376 0.000 2.131 237 C HN 0.836 nan 8.230 nan 0.000 0.513 238 T N -4.396 110.166 114.554 0.014 0.000 3.186 238 T HA 0.399 4.784 4.350 0.058 0.000 0.292 238 T C 1.076 175.844 174.700 0.113 0.000 0.915 238 T CA 1.158 63.321 62.100 0.105 0.000 0.902 238 T CB 0.323 69.327 68.868 0.226 0.000 1.192 238 T HN 0.885 nan 8.240 nan 0.000 0.563 239 G N 1.151 109.989 108.800 0.063 0.000 2.241 239 G HA2 -0.225 3.770 3.960 0.058 0.000 0.244 239 G HA3 -0.225 3.770 3.960 0.058 0.000 0.244 239 G C -0.063 174.831 174.900 -0.010 0.000 0.998 239 G CA -0.277 44.831 45.100 0.013 0.000 0.621 239 G HN 0.531 nan 8.290 nan 0.000 0.519 240 F N 2.223 122.156 119.950 -0.028 0.000 2.589 240 F HA 0.510 5.071 4.527 0.058 0.000 0.352 240 F C 1.484 177.271 175.800 -0.022 0.000 1.168 240 F CA 1.073 59.033 58.000 -0.066 0.000 1.353 240 F CB 0.567 39.489 39.000 -0.130 0.000 1.116 240 F HN 0.494 nan 8.300 nan 0.000 0.608 241 R N 2.767 123.342 120.500 0.126 0.000 2.707 241 R HA 0.673 5.048 4.340 0.058 0.000 0.272 241 R C -2.037 174.325 176.300 0.103 0.000 1.011 241 R CA -1.047 55.117 56.100 0.106 0.000 0.893 241 R CB 1.224 31.552 30.300 0.045 0.000 1.233 241 R HN 0.535 nan 8.270 nan 0.000 0.464 242 L N 1.277 122.552 121.223 0.086 0.000 2.439 242 L HA 0.601 4.976 4.340 0.058 0.000 0.259 242 L C 0.220 177.016 176.870 -0.123 0.000 1.129 242 L CA -1.142 53.703 54.840 0.009 0.000 0.803 242 L CB 0.851 42.928 42.059 0.029 0.000 1.161 242 L HN 0.565 nan 8.230 nan 0.000 0.462 243 R N 2.489 122.847 120.500 -0.238 0.000 2.549 243 R HA 0.307 4.682 4.340 0.058 0.000 0.291 243 R C -2.855 173.261 176.300 -0.307 0.000 1.164 243 R CA -1.872 54.036 56.100 -0.319 0.000 0.973 243 R CB 2.117 32.217 30.300 -0.334 0.000 1.210 243 R HN 0.225 nan 8.270 nan 0.000 0.422 244 P HA 0.055 nan 4.420 nan 0.000 0.267 244 P C -0.216 176.999 177.300 -0.142 0.000 1.209 244 P CA -0.011 62.928 63.100 -0.268 0.000 0.763 244 P CB 1.023 32.525 31.700 -0.330 0.000 0.816 245 V N -0.229 119.651 119.914 -0.057 0.000 2.914 245 V HA 0.696 4.851 4.120 0.058 0.000 0.314 245 V C 1.232 177.336 176.094 0.017 0.000 1.084 245 V CA -0.593 61.715 62.300 0.012 0.000 0.963 245 V CB 1.302 33.185 31.823 0.100 0.000 1.025 245 V HN 0.437 nan 8.190 nan 0.000 0.432 246 A N 1.632 124.430 122.820 -0.037 0.000 2.119 246 A HA 0.632 4.986 4.320 0.058 0.000 0.217 246 A C 1.320 178.987 177.584 0.138 0.000 1.153 246 A CA 1.522 53.533 52.037 -0.042 0.000 0.692 246 A CB -0.697 18.161 19.000 -0.237 0.000 0.799 246 A HN 2.215 nan 8.150 nan 0.000 0.458 247 G N -1.894 107.019 108.800 0.188 0.000 2.392 247 G HA2 0.385 4.380 3.960 0.058 0.000 0.260 247 G HA3 0.385 4.380 3.960 0.058 0.000 0.260 247 G C -1.193 173.805 174.900 0.163 0.000 1.226 247 G CA -0.271 44.980 45.100 0.250 0.000 0.913 247 G HN 0.567 nan 8.290 nan 0.000 0.483 248 L N 1.032 122.314 121.223 0.099 0.000 2.490 248 L HA 0.595 4.970 4.340 0.058 0.000 0.274 248 L C 0.074 176.958 176.870 0.024 0.000 1.201 248 L CA 0.073 54.918 54.840 0.010 0.000 0.869 248 L CB 0.120 42.074 42.059 -0.175 0.000 1.123 248 L HN 0.455 nan 8.230 nan 0.000 0.484 249 L N 3.600 124.851 121.223 0.047 0.000 2.322 249 L HA 0.516 4.891 4.340 0.058 0.000 0.269 249 L C 0.364 177.280 176.870 0.077 0.000 1.012 249 L CA -0.835 54.055 54.840 0.083 0.000 0.815 249 L CB 2.118 44.256 42.059 0.131 0.000 1.295 249 L HN 0.848 nan 8.230 nan 0.000 0.438 250 S N 0.058 115.812 115.700 0.089 0.000 2.584 250 S HA 0.067 4.572 4.470 0.058 0.000 0.270 250 S C 1.023 175.697 174.600 0.123 0.000 1.346 250 S CA -0.433 57.818 58.200 0.085 0.000 1.018 250 S CB 1.384 64.628 63.200 0.073 0.000 0.899 250 S HN 0.615 nan 8.310 nan 0.000 0.542 251 S N 1.201 116.975 115.700 0.122 0.000 2.370 251 S HA -0.161 4.344 4.470 0.058 0.000 0.226 251 S C 1.939 176.614 174.600 0.125 0.000 1.033 251 S CA 1.398 59.684 58.200 0.144 0.000 1.011 251 S CB -0.564 62.716 63.200 0.133 0.000 0.852 251 S HN 0.796 nan 8.310 nan 0.000 0.457 252 R N 1.131 121.675 120.500 0.074 0.000 2.083 252 R HA -0.148 4.227 4.340 0.058 0.000 0.237 252 R C 1.512 177.782 176.300 -0.050 0.000 1.137 252 R CA 1.916 58.026 56.100 0.016 0.000 0.951 252 R CB -0.311 29.989 30.300 0.000 0.000 0.851 252 R HN 0.333 nan 8.270 nan 0.000 0.434 253 D N -0.294 120.075 120.400 -0.052 0.000 2.097 253 D HA -0.170 4.505 4.640 0.058 0.000 0.197 253 D C 1.657 178.013 176.300 0.094 0.000 0.984 253 D CA 1.066 54.982 54.000 -0.140 0.000 0.826 253 D CB -0.367 40.475 40.800 0.071 0.000 0.973 253 D HN 0.191 nan 8.370 nan 0.000 0.460 254 F N 1.300 121.269 119.950 0.032 0.000 2.102 254 F HA -0.188 4.374 4.527 0.058 0.000 0.298 254 F C 2.099 177.997 175.800 0.163 0.000 1.105 254 F CA 0.882 58.964 58.000 0.136 0.000 1.239 254 F CB -0.192 38.892 39.000 0.140 0.000 0.991 254 F HN -0.147 nan 8.300 nan 0.000 0.474 255 L N 0.583 121.904 121.223 0.162 0.000 2.046 255 L HA -0.056 4.318 4.340 0.058 0.000 0.208 255 L C 2.736 179.606 176.870 0.000 0.000 1.077 255 L CA 2.004 56.858 54.840 0.024 0.000 0.747 255 L CB -1.743 40.329 42.059 0.022 0.000 0.896 255 L HN 0.288 nan 8.230 nan 0.000 0.432 256 G N -1.470 107.340 108.800 0.018 0.000 2.408 256 G HA2 -0.177 3.818 3.960 0.058 0.000 0.217 256 G HA3 -0.177 3.818 3.960 0.058 0.000 0.217 256 G C 1.596 176.638 174.900 0.236 0.000 1.150 256 G CA 0.613 45.746 45.100 0.055 0.000 0.776 256 G HN 0.523 nan 8.290 nan 0.000 0.542 257 G N 0.854 109.824 108.800 0.284 0.000 2.443 257 G HA2 -0.087 3.908 3.960 0.058 0.000 0.219 257 G HA3 -0.087 3.908 3.960 0.058 0.000 0.219 257 G C 1.680 176.660 174.900 0.134 0.000 1.131 257 G CA 0.468 45.785 45.100 0.361 0.000 0.775 257 G HN 0.441 nan 8.290 nan 0.000 0.547 258 L N 0.516 121.743 121.223 0.006 0.000 2.362 258 L HA 0.049 4.424 4.340 0.058 0.000 0.219 258 L C 3.203 179.977 176.870 -0.159 0.000 1.134 258 L CA 0.552 55.368 54.840 -0.039 0.000 0.807 258 L CB -0.300 41.777 42.059 0.030 0.000 0.927 258 L HN 0.277 nan 8.230 nan 0.000 0.447 259 A N 0.200 122.924 122.820 -0.159 0.000 1.969 259 A HA -0.124 4.230 4.320 0.058 0.000 0.218 259 A C 1.691 178.770 177.584 -0.842 0.000 1.169 259 A CA 1.327 53.109 52.037 -0.424 0.000 0.635 259 A CB -0.512 18.214 19.000 -0.458 0.000 0.810 259 A HN 0.392 nan 8.150 nan 0.000 0.445 260 F N -1.234 118.338 119.950 -0.629 0.000 2.727 260 F HA 0.311 4.874 4.527 0.059 0.000 0.302 260 F C 0.906 176.258 175.800 -0.746 0.000 1.097 260 F CA 0.006 57.460 58.000 -0.910 0.000 1.330 260 F CB 0.055 38.784 39.000 -0.451 0.000 1.084 260 F HN 0.090 nan 8.300 nan 0.000 0.578 261 R N 0.041 120.140 120.500 -0.668 0.000 3.532 261 R HA -0.123 4.252 4.340 0.058 0.000 0.284 261 R C -1.098 174.624 176.300 -0.965 0.000 1.140 261 R CA 0.135 55.414 56.100 -1.368 0.000 0.768 261 R CB -2.339 27.221 30.300 -1.234 0.000 1.252 261 R HN 0.097 nan 8.270 nan 0.000 0.454 262 V N 1.580 121.243 119.914 -0.419 0.000 2.459 262 V HA 0.466 4.621 4.120 0.058 0.000 0.295 262 V C -0.222 175.829 176.094 -0.072 0.000 1.029 262 V CA -0.614 61.564 62.300 -0.203 0.000 0.874 262 V CB 1.641 33.325 31.823 -0.232 0.000 0.985 262 V HN 0.202 nan 8.190 nan 0.000 0.438 263 F N 4.830 124.675 119.950 -0.176 0.000 2.347 263 F HA 0.549 5.112 4.527 0.060 0.000 0.366 263 F C 0.167 175.923 175.800 -0.074 0.000 1.107 263 F CA -1.098 56.810 58.000 -0.153 0.000 1.058 263 F CB 0.496 39.389 39.000 -0.179 0.000 1.236 263 F HN 0.598 nan 8.300 nan 0.000 0.456 264 H N 5.309 124.264 119.070 -0.191 0.000 3.082 264 H HA 0.252 4.842 4.556 0.057 0.000 0.275 264 H C -0.081 174.966 175.328 -0.468 0.000 1.032 264 H CA 0.544 56.485 56.048 -0.178 0.000 1.477 264 H CB 0.255 30.068 29.762 0.086 0.000 1.520 264 H HN 0.708 nan 8.280 nan 0.000 0.521 265 C N 4.289 123.331 119.300 -0.429 0.000 2.456 265 C HA 0.583 5.078 4.460 0.058 0.000 0.325 265 C C 0.592 175.457 174.990 -0.208 0.000 1.217 265 C CA -0.459 58.282 59.018 -0.462 0.000 1.687 265 C CB 0.245 27.703 27.740 -0.469 0.000 2.270 265 C HN 0.981 nan 8.230 nan 0.000 0.499 266 T N 2.448 116.894 114.554 -0.180 0.000 2.918 266 T HA 0.371 4.756 4.350 0.058 0.000 0.283 266 T C 0.310 174.842 174.700 -0.281 0.000 1.001 266 T CA -0.255 61.716 62.100 -0.214 0.000 1.041 266 T CB 1.441 70.071 68.868 -0.398 0.000 1.028 266 T HN 0.833 nan 8.240 nan 0.000 0.511 267 Q N -0.265 119.350 119.800 -0.309 0.000 2.378 267 Q HA 0.170 4.545 4.340 0.058 0.000 0.229 267 Q C -0.264 175.284 176.000 -0.753 0.000 0.882 267 Q CA -0.224 55.343 55.803 -0.393 0.000 0.936 267 Q CB 0.350 28.933 28.738 -0.259 0.000 1.092 267 Q HN 0.873 nan 8.270 nan 0.000 0.535 268 Y N -0.633 119.214 120.300 -0.754 0.000 2.314 268 Y HA 0.493 5.077 4.550 0.056 0.000 0.334 268 Y C -0.226 175.573 175.900 -0.170 0.000 1.266 268 Y CA -1.102 56.586 58.100 -0.687 0.000 1.391 268 Y CB 0.520 38.796 38.460 -0.306 0.000 1.306 268 Y HN -0.119 nan 8.280 nan 0.000 0.558 269 I N 2.889 123.555 120.570 0.159 0.000 2.693 269 I HA 0.400 4.605 4.170 0.058 0.000 0.303 269 I C -0.123 176.215 176.117 0.369 0.000 1.025 269 I CA -1.566 59.839 61.300 0.175 0.000 1.086 269 I CB 1.429 39.514 38.000 0.142 0.000 1.268 269 I HN 0.957 nan 8.210 nan 0.000 0.440 270 R N 5.062 125.733 120.500 0.285 0.000 2.811 270 R HA 0.034 4.409 4.340 0.058 0.000 0.265 270 R C -0.126 176.323 176.300 0.248 0.000 1.026 270 R CA -0.296 55.970 56.100 0.278 0.000 1.142 270 R CB 0.097 30.468 30.300 0.119 0.000 1.027 270 R HN 0.634 nan 8.270 nan 0.000 0.465 271 H N 0.989 120.062 119.070 0.005 0.000 3.004 271 H HA -0.020 4.566 4.556 0.050 0.000 0.316 271 H C 1.113 176.434 175.328 -0.011 0.000 1.014 271 H CA 1.017 57.016 56.048 -0.081 0.000 1.454 271 H CB 1.034 30.515 29.762 -0.467 0.000 1.472 271 H HN 0.894 nan 8.280 nan 0.000 0.571 272 G N 3.062 111.680 108.800 -0.303 0.000 2.537 272 G HA2 -0.290 3.705 3.960 0.058 0.000 0.220 272 G HA3 -0.290 3.705 3.960 0.058 0.000 0.220 272 G C 1.588 176.479 174.900 -0.016 0.000 1.111 272 G CA 0.856 45.885 45.100 -0.120 0.000 0.748 272 G HN 0.649 nan 8.290 nan 0.000 0.564 273 S N -0.925 114.843 115.700 0.113 0.000 2.436 273 S HA 0.086 4.591 4.470 0.058 0.000 0.228 273 S C 1.259 175.934 174.600 0.125 0.000 1.014 273 S CA 0.936 59.251 58.200 0.191 0.000 0.950 273 S CB 0.154 63.543 63.200 0.315 0.000 0.784 273 S HN 0.299 nan 8.310 nan 0.000 0.504 274 K N 1.982 122.450 120.400 0.113 0.000 3.029 274 K HA 0.319 4.674 4.320 0.058 0.000 0.169 274 K C -2.442 174.182 176.600 0.039 0.000 1.090 274 K CA -1.695 54.638 56.287 0.077 0.000 0.883 274 K CB 1.323 33.870 32.500 0.079 0.000 1.080 274 K HN 0.092 nan 8.250 nan 0.000 0.613 275 P HA -0.139 nan 4.420 nan 0.000 0.230 275 P C 0.938 178.056 177.300 -0.303 0.000 1.158 275 P CA 0.711 63.814 63.100 0.005 0.000 0.769 275 P CB 0.056 31.848 31.700 0.153 0.000 0.807 276 M N -2.921 116.436 119.600 -0.406 0.000 2.419 276 M HA 0.147 4.662 4.480 0.058 0.000 0.264 276 M C 0.411 176.465 176.300 -0.411 0.000 1.082 276 M CA 1.145 55.837 55.300 -1.014 0.000 1.119 276 M CB -0.558 31.838 32.600 -0.339 0.000 1.398 276 M HN -0.128 nan 8.290 nan 0.000 0.453 277 Y N -1.046 119.123 120.300 -0.219 0.000 2.521 277 Y HA 0.514 5.100 4.550 0.060 0.000 0.326 277 Y C -1.780 174.133 175.900 0.021 0.000 1.176 277 Y CA -0.872 57.208 58.100 -0.033 0.000 1.079 277 Y CB 1.345 39.911 38.460 0.177 0.000 1.341 277 Y HN 0.071 nan 8.280 nan 0.000 0.456 278 T N 7.079 121.113 114.554 -0.866 0.000 2.952 278 T HA 0.401 4.786 4.350 0.058 0.000 0.305 278 T C -2.519 171.717 174.700 -0.774 0.000 1.064 278 T CA -1.762 60.004 62.100 -0.557 0.000 1.008 278 T CB 1.844 70.599 68.868 -0.188 0.000 1.078 278 T HN 0.514 nan 8.240 nan 0.000 0.459 279 P HA 0.109 nan 4.420 nan 0.000 0.225 279 P C 0.100 177.537 177.300 0.228 0.000 1.156 279 P CA 0.498 63.560 63.100 -0.064 0.000 0.787 279 P CB 0.429 32.137 31.700 0.014 0.000 0.802 280 E N 1.329 121.692 120.200 0.271 0.000 2.319 280 E HA 0.207 4.592 4.350 0.058 0.000 0.268 280 E C -2.031 174.715 176.600 0.244 0.000 1.050 280 E CA -2.294 54.324 56.400 0.363 0.000 0.878 280 E CB 0.451 30.438 29.700 0.478 0.000 1.066 280 E HN 0.190 nan 8.360 nan 0.000 0.406 281 P HA 0.046 nan 4.420 nan 0.000 0.225 281 P C -0.449 176.936 177.300 0.141 0.000 1.830 281 P CA -0.336 62.899 63.100 0.225 0.000 1.051 281 P CB -0.066 31.812 31.700 0.297 0.000 1.929 282 D N 1.154 121.601 120.400 0.077 0.000 2.346 282 D HA -0.067 4.608 4.640 0.058 0.000 0.249 282 D C 1.314 177.534 176.300 -0.133 0.000 1.308 282 D CA -0.554 53.328 54.000 -0.196 0.000 0.987 282 D CB 0.714 41.522 40.800 0.012 0.000 1.114 282 D HN 0.121 nan 8.370 nan 0.000 0.529 283 I N -0.544 119.900 120.570 -0.211 0.000 2.493 283 I HA -0.228 3.977 4.170 0.058 0.000 0.254 283 I C 1.926 178.140 176.117 0.163 0.000 1.160 283 I CA 0.727 61.989 61.300 -0.063 0.000 1.445 283 I CB 0.032 37.946 38.000 -0.142 0.000 1.086 283 I HN 0.365 nan 8.210 nan 0.000 0.433 284 C N 0.031 119.458 119.300 0.212 0.000 2.446 284 C HA -0.184 4.311 4.460 0.058 0.000 0.277 284 C C 2.672 177.805 174.990 0.238 0.000 1.275 284 C CA 1.284 60.463 59.018 0.268 0.000 1.727 284 C CB -1.442 26.390 27.740 0.154 0.000 2.010 284 C HN 0.644 nan 8.230 nan 0.000 0.486 285 H N 1.453 120.595 119.070 0.120 0.000 2.326 285 H HA -0.083 4.507 4.556 0.057 0.000 0.301 285 H C 2.167 177.650 175.328 0.258 0.000 1.081 285 H CA 1.913 58.033 56.048 0.121 0.000 1.334 285 H CB -0.156 29.660 29.762 0.091 0.000 1.385 285 H HN 0.391 nan 8.280 nan 0.000 0.504 286 E N 0.584 120.902 120.200 0.197 0.000 2.017 286 E HA -0.150 4.235 4.350 0.058 0.000 0.193 286 E C 2.631 179.485 176.600 0.424 0.000 0.997 286 E CA 1.314 57.956 56.400 0.403 0.000 0.804 286 E CB -0.494 29.425 29.700 0.366 0.000 0.757 286 E HN 0.511 nan 8.360 nan 0.000 0.448 287 L N 0.262 121.707 121.223 0.370 0.000 2.072 287 L HA -0.086 4.289 4.340 0.058 0.000 0.205 287 L C 2.595 179.778 176.870 0.522 0.000 1.079 287 L CA 0.775 55.884 54.840 0.449 0.000 0.752 287 L CB -0.331 41.938 42.059 0.350 0.000 0.906 287 L HN 0.057 nan 8.230 nan 0.000 0.436 288 L N -1.110 120.371 121.223 0.430 0.000 2.307 288 L HA 0.088 4.463 4.340 0.058 0.000 0.211 288 L C 2.368 179.412 176.870 0.290 0.000 1.099 288 L CA 0.816 55.933 54.840 0.462 0.000 0.816 288 L CB -0.545 41.735 42.059 0.368 0.000 0.952 288 L HN 0.254 nan 8.230 nan 0.000 0.455 289 G N -2.036 106.802 108.800 0.063 0.000 2.651 289 G HA2 -0.064 3.931 3.960 0.058 0.000 0.207 289 G HA3 -0.064 3.931 3.960 0.058 0.000 0.207 289 G C 1.380 176.076 174.900 -0.340 0.000 1.131 289 G CA -0.066 44.916 45.100 -0.197 0.000 0.816 289 G HN 0.214 nan 8.290 nan 0.000 0.534 290 H N -0.277 118.664 119.070 -0.215 0.000 2.379 290 H HA 0.160 4.751 4.556 0.057 0.000 0.308 290 H C 2.845 177.946 175.328 -0.379 0.000 1.047 290 H CA 0.766 56.574 56.048 -0.399 0.000 1.371 290 H CB -0.038 29.499 29.762 -0.375 0.000 1.449 290 H HN 0.054 nan 8.280 nan 0.000 0.564 291 V N 2.100 122.093 119.914 0.131 0.000 2.278 291 V HA -0.221 3.934 4.120 0.058 0.000 0.251 291 V C -0.613 175.530 176.094 0.082 0.000 1.062 291 V CA 2.256 64.693 62.300 0.229 0.000 1.038 291 V CB -1.292 30.761 31.823 0.383 0.000 0.646 291 V HN 0.328 nan 8.190 nan 0.000 0.447 292 P HA -0.176 nan 4.420 nan 0.000 0.214 292 P C 1.854 179.043 177.300 -0.185 0.000 1.163 292 P CA 1.600 64.600 63.100 -0.165 0.000 0.889 292 P CB -0.082 31.428 31.700 -0.317 0.000 0.790 293 L N -3.213 117.826 121.223 -0.307 0.000 2.291 293 L HA -0.057 4.318 4.340 0.058 0.000 0.214 293 L C 2.015 178.731 176.870 -0.257 0.000 1.120 293 L CA 0.680 55.230 54.840 -0.484 0.000 0.799 293 L CB -0.659 40.733 42.059 -1.111 0.000 0.925 293 L HN -0.094 nan 8.230 nan 0.000 0.446 294 F N 0.049 119.902 119.950 -0.161 0.000 2.502 294 F HA -0.120 4.441 4.527 0.057 0.000 0.298 294 F C 2.669 178.416 175.800 -0.088 0.000 1.111 294 F CA 0.906 58.775 58.000 -0.219 0.000 1.445 294 F CB -0.631 38.059 39.000 -0.516 0.000 1.081 294 F HN 0.123 nan 8.300 nan 0.000 0.558 295 S N -1.764 114.021 115.700 0.142 0.000 2.593 295 S HA -0.011 4.494 4.470 0.058 0.000 0.217 295 S C 0.302 174.940 174.600 0.063 0.000 0.966 295 S CA -0.292 57.967 58.200 0.098 0.000 0.914 295 S CB -0.575 62.712 63.200 0.145 0.000 0.776 295 S HN 0.283 nan 8.310 nan 0.000 0.523 296 D N 0.778 121.233 120.400 0.091 0.000 2.198 296 D HA 0.351 5.026 4.640 0.058 0.000 0.245 296 D C 1.192 177.581 176.300 0.149 0.000 1.079 296 D CA -0.743 53.307 54.000 0.084 0.000 0.854 296 D CB 1.122 41.955 40.800 0.056 0.000 1.148 296 D HN 0.008 nan 8.370 nan 0.000 0.456 297 R N 1.885 122.445 120.500 0.100 0.000 2.070 297 R HA -0.125 4.250 4.340 0.058 0.000 0.233 297 R C 2.015 178.392 176.300 0.128 0.000 1.137 297 R CA 1.285 57.451 56.100 0.110 0.000 0.945 297 R CB -0.602 29.734 30.300 0.061 0.000 0.845 297 R HN 0.453 nan 8.270 nan 0.000 0.430 298 S N 0.436 116.189 115.700 0.089 0.000 2.359 298 S HA -0.190 4.315 4.470 0.058 0.000 0.224 298 S C 1.722 176.406 174.600 0.140 0.000 1.035 298 S CA 1.263 59.505 58.200 0.070 0.000 1.018 298 S CB -0.269 62.925 63.200 -0.010 0.000 0.876 298 S HN 0.353 nan 8.310 nan 0.000 0.448 299 F N 1.927 121.895 119.950 0.030 0.000 2.234 299 F HA 0.126 4.687 4.527 0.058 0.000 0.299 299 F C 2.246 178.217 175.800 0.285 0.000 1.087 299 F CA 0.979 59.063 58.000 0.140 0.000 1.340 299 F CB -0.652 38.371 39.000 0.038 0.000 1.031 299 F HN 0.286 nan 8.300 nan 0.000 0.500 300 A N -0.211 122.842 122.820 0.389 0.000 1.877 300 A HA -0.268 4.087 4.320 0.058 0.000 0.216 300 A C 2.169 179.966 177.584 0.356 0.000 1.186 300 A CA 1.778 54.083 52.037 0.447 0.000 0.620 300 A CB -1.020 18.257 19.000 0.462 0.000 0.822 300 A HN 0.550 nan 8.150 nan 0.000 0.443 301 Q N -1.729 118.205 119.800 0.223 0.000 2.167 301 Q HA -0.156 4.219 4.340 0.058 0.000 0.202 301 Q C 1.744 177.815 176.000 0.118 0.000 0.970 301 Q CA 1.616 57.504 55.803 0.141 0.000 0.855 301 Q CB -0.279 28.521 28.738 0.103 0.000 0.911 301 Q HN 0.677 nan 8.270 nan 0.000 0.438 302 F N 0.515 120.436 119.950 -0.047 0.000 2.075 302 F HA -0.152 4.410 4.527 0.058 0.000 0.297 302 F C 2.071 177.813 175.800 -0.096 0.000 1.113 302 F CA 1.925 59.851 58.000 -0.124 0.000 1.218 302 F CB -0.736 38.093 39.000 -0.285 0.000 0.984 302 F HN -0.019 nan 8.300 nan 0.000 0.472 303 S N 0.158 115.595 115.700 -0.438 0.000 2.370 303 S HA -0.306 4.199 4.470 0.058 0.000 0.226 303 S C 2.013 176.566 174.600 -0.077 0.000 1.033 303 S CA 1.520 59.530 58.200 -0.316 0.000 1.011 303 S CB -0.660 62.644 63.200 0.174 0.000 0.852 303 S HN 0.652 nan 8.310 nan 0.000 0.457 304 Q N 0.846 120.662 119.800 0.028 0.000 2.119 304 Q HA -0.143 4.232 4.340 0.058 0.000 0.201 304 Q C 1.938 177.877 176.000 -0.101 0.000 0.972 304 Q CA 1.210 56.981 55.803 -0.053 0.000 0.847 304 Q CB -0.063 28.623 28.738 -0.088 0.000 0.903 304 Q HN 0.607 nan 8.270 nan 0.000 0.433 305 E N 0.627 120.775 120.200 -0.086 0.000 2.031 305 E HA -0.199 4.186 4.350 0.058 0.000 0.193 305 E C 2.137 178.686 176.600 -0.084 0.000 0.994 305 E CA 1.633 57.992 56.400 -0.069 0.000 0.800 305 E CB -0.333 29.358 29.700 -0.015 0.000 0.752 305 E HN 0.639 nan 8.360 nan 0.000 0.447 306 I N -1.874 118.619 120.570 -0.128 0.000 2.454 306 I HA -0.043 4.162 4.170 0.058 0.000 0.254 306 I C 2.248 178.331 176.117 -0.057 0.000 1.156 306 I CA 1.463 62.720 61.300 -0.072 0.000 1.433 306 I CB -0.603 37.341 38.000 -0.093 0.000 1.082 306 I HN -0.032 nan 8.210 nan 0.000 0.432 307 G N 1.984 110.734 108.800 -0.083 0.000 2.403 307 G HA2 -0.051 3.944 3.960 0.058 0.000 0.216 307 G HA3 -0.051 3.944 3.960 0.058 0.000 0.216 307 G C 1.709 176.545 174.900 -0.106 0.000 1.154 307 G CA 0.487 45.542 45.100 -0.076 0.000 0.784 307 G HN 0.391 nan 8.290 nan 0.000 0.538 308 L N 0.619 121.765 121.223 -0.129 0.000 2.093 308 L HA 0.011 4.386 4.340 0.058 0.000 0.208 308 L C 3.336 180.120 176.870 -0.144 0.000 1.085 308 L CA 0.890 55.642 54.840 -0.146 0.000 0.755 308 L CB -0.265 41.717 42.059 -0.129 0.000 0.904 308 L HN 0.295 nan 8.230 nan 0.000 0.435 309 A N -0.127 122.623 122.820 -0.117 0.000 1.969 309 A HA -0.191 4.164 4.320 0.058 0.000 0.218 309 A C 2.513 180.012 177.584 -0.143 0.000 1.169 309 A CA 1.743 53.700 52.037 -0.132 0.000 0.635 309 A CB -0.555 18.395 19.000 -0.083 0.000 0.810 309 A HN 0.508 nan 8.150 nan 0.000 0.445 310 S N -0.300 115.342 115.700 -0.097 0.000 2.428 310 S HA 0.088 4.593 4.470 0.058 0.000 0.230 310 S C 0.770 175.283 174.600 -0.146 0.000 1.014 310 S CA -0.035 58.120 58.200 -0.076 0.000 0.957 310 S CB -0.774 62.409 63.200 -0.027 0.000 0.784 310 S HN 0.392 nan 8.310 nan 0.000 0.499 311 L N 2.479 123.573 121.223 -0.215 0.000 2.628 311 L HA 0.209 4.584 4.340 0.058 0.000 0.274 311 L C 1.679 178.189 176.870 -0.600 0.000 1.209 311 L CA 0.726 55.337 54.840 -0.381 0.000 0.930 311 L CB -0.435 41.375 42.059 -0.414 0.000 1.183 311 L HN 0.616 nan 8.230 nan 0.000 0.492 312 G N 2.561 111.047 108.800 -0.524 0.000 2.196 312 G HA2 -0.323 3.672 3.960 0.058 0.000 0.268 312 G HA3 -0.323 3.672 3.960 0.058 0.000 0.268 312 G C 0.532 175.380 174.900 -0.087 0.000 0.975 312 G CA 0.267 45.206 45.100 -0.268 0.000 0.648 312 G HN 0.953 nan 8.290 nan 0.000 0.538 313 A N 0.415 123.147 122.820 -0.147 0.000 2.425 313 A HA 0.645 5.000 4.320 0.058 0.000 0.242 313 A C -1.359 176.233 177.584 0.014 0.000 1.077 313 A CA -0.627 51.344 52.037 -0.109 0.000 0.781 313 A CB 0.270 19.210 19.000 -0.100 0.000 1.020 313 A HN 0.204 nan 8.150 nan 0.000 0.494 314 P HA 0.112 nan 4.420 nan 0.000 0.268 314 P C -0.320 177.080 177.300 0.167 0.000 1.205 314 P CA 0.117 63.303 63.100 0.143 0.000 0.771 314 P CB 0.457 32.295 31.700 0.231 0.000 0.858 315 D N 1.839 122.312 120.400 0.121 0.000 2.149 315 D HA -0.253 4.421 4.640 0.058 0.000 0.194 315 D C 1.697 178.052 176.300 0.091 0.000 1.001 315 D CA 1.441 55.500 54.000 0.098 0.000 0.849 315 D CB -0.318 40.528 40.800 0.077 0.000 0.939 315 D HN 0.566 nan 8.370 nan 0.000 0.449 316 E N 0.409 120.650 120.200 0.069 0.000 2.160 316 E HA -0.252 4.133 4.350 0.058 0.000 0.195 316 E C 1.706 178.248 176.600 -0.097 0.000 0.991 316 E CA 1.150 57.528 56.400 -0.037 0.000 0.810 316 E CB -0.738 28.890 29.700 -0.120 0.000 0.742 316 E HN 0.494 nan 8.360 nan 0.000 0.466 317 Y N 0.908 121.254 120.300 0.076 0.000 2.365 317 Y HA 0.124 4.709 4.550 0.058 0.000 0.293 317 Y C 2.492 178.483 175.900 0.152 0.000 1.119 317 Y CA 0.412 58.581 58.100 0.114 0.000 1.203 317 Y CB -0.086 38.393 38.460 0.032 0.000 1.026 317 Y HN -0.072 nan 8.280 nan 0.000 0.549 318 I N -0.016 120.690 120.570 0.226 0.000 2.226 318 I HA -0.261 3.944 4.170 0.058 0.000 0.245 318 I C 1.985 178.201 176.117 0.165 0.000 1.100 318 I CA 1.285 62.689 61.300 0.172 0.000 1.374 318 I CB -0.181 37.886 38.000 0.113 0.000 1.057 318 I HN 0.230 nan 8.210 nan 0.000 0.413 319 E N 0.937 121.217 120.200 0.133 0.000 2.150 319 E HA -0.183 4.202 4.350 0.058 0.000 0.193 319 E C 2.061 178.746 176.600 0.142 0.000 0.985 319 E CA 1.035 57.507 56.400 0.121 0.000 0.814 319 E CB -0.204 29.543 29.700 0.079 0.000 0.752 319 E HN 0.476 nan 8.360 nan 0.000 0.466 320 K N 0.517 121.007 120.400 0.150 0.000 2.062 320 K HA 0.003 4.358 4.320 0.058 0.000 0.205 320 K C 2.309 178.991 176.600 0.137 0.000 1.051 320 K CA 0.425 56.802 56.287 0.150 0.000 0.941 320 K CB -0.136 32.507 32.500 0.238 0.000 0.719 320 K HN 0.062 nan 8.250 nan 0.000 0.440 321 L N 0.598 121.983 121.223 0.269 0.000 2.017 321 L HA -0.226 4.149 4.340 0.058 0.000 0.208 321 L C 2.399 179.412 176.870 0.238 0.000 1.073 321 L CA 1.405 56.414 54.840 0.281 0.000 0.745 321 L CB -0.397 41.863 42.059 0.334 0.000 0.894 321 L HN 0.203 nan 8.230 nan 0.000 0.432 322 A N -0.926 122.028 122.820 0.222 0.000 1.908 322 A HA -0.237 4.118 4.320 0.058 0.000 0.218 322 A C 2.210 179.964 177.584 0.283 0.000 1.181 322 A CA 2.410 54.598 52.037 0.252 0.000 0.627 322 A CB -1.050 18.069 19.000 0.198 0.000 0.818 322 A HN 0.484 nan 8.150 nan 0.000 0.445 323 T N 0.362 115.047 114.554 0.220 0.000 2.720 323 T HA -0.122 4.262 4.350 0.058 0.000 0.268 323 T C 1.776 176.636 174.700 0.267 0.000 1.037 323 T CA 1.607 63.837 62.100 0.216 0.000 1.144 323 T CB -0.424 68.620 68.868 0.294 0.000 0.864 323 T HN 0.447 nan 8.240 nan 0.000 0.444 324 I N -0.379 120.308 120.570 0.196 0.000 2.252 324 I HA -0.142 4.063 4.170 0.058 0.000 0.245 324 I C 2.235 178.523 176.117 0.286 0.000 1.102 324 I CA 1.290 62.686 61.300 0.159 0.000 1.385 324 I CB -0.367 37.583 38.000 -0.083 0.000 1.064 324 I HN 0.209 nan 8.210 nan 0.000 0.414 325 Y N 0.820 121.247 120.300 0.211 0.000 2.181 325 Y HA -0.318 4.266 4.550 0.057 0.000 0.288 325 Y C 2.480 178.529 175.900 0.249 0.000 1.146 325 Y CA 1.748 60.005 58.100 0.262 0.000 1.164 325 Y CB -0.322 38.306 38.460 0.282 0.000 0.982 325 Y HN 0.242 nan 8.280 nan 0.000 0.515 326 W N -0.013 121.365 121.300 0.129 0.000 2.335 326 W HA -0.282 4.412 4.660 0.056 0.000 0.311 326 W C 1.047 177.487 176.519 -0.131 0.000 1.213 326 W CA 1.744 59.014 57.345 -0.125 0.000 1.274 326 W CB -0.743 28.335 29.460 -0.636 0.000 1.148 326 W HN 0.130 nan 8.180 nan 0.000 0.498 327 F N 0.866 120.968 119.950 0.254 0.000 2.816 327 F HA -0.047 4.516 4.527 0.060 0.000 0.302 327 F C 2.015 177.877 175.800 0.104 0.000 1.178 327 F CA 1.568 59.695 58.000 0.211 0.000 1.421 327 F CB -0.562 38.573 39.000 0.225 0.000 1.114 327 F HN -0.167 nan 8.300 nan 0.000 0.573 328 T N -5.747 108.904 114.554 0.162 0.000 3.431 328 T HA 0.072 4.457 4.350 0.058 0.000 0.207 328 T C 1.730 176.373 174.700 -0.096 0.000 0.979 328 T CA 0.610 62.787 62.100 0.129 0.000 1.141 328 T CB -0.676 68.386 68.868 0.322 0.000 1.278 328 T HN -0.182 nan 8.240 nan 0.000 0.334 329 V N 2.633 122.492 119.914 -0.092 0.000 2.332 329 V HA -0.112 4.043 4.120 0.058 0.000 0.248 329 V C 2.900 178.716 176.094 -0.462 0.000 1.055 329 V CA 2.103 64.265 62.300 -0.229 0.000 1.038 329 V CB -0.764 30.636 31.823 -0.705 0.000 0.651 329 V HN 0.472 nan 8.190 nan 0.000 0.450 330 E N -0.501 119.385 120.200 -0.524 0.000 2.021 330 E HA 0.004 4.389 4.350 0.058 0.000 0.189 330 E C 1.353 177.266 176.600 -1.145 0.000 0.980 330 E CA 1.276 57.182 56.400 -0.823 0.000 0.803 330 E CB -0.096 29.040 29.700 -0.941 0.000 0.766 330 E HN 0.677 nan 8.360 nan 0.000 0.449 331 F N 0.146 119.790 119.950 -0.511 0.000 2.814 331 F HA 0.360 4.921 4.527 0.057 0.000 0.326 331 F C 0.926 176.581 175.800 -0.241 0.000 1.159 331 F CA -0.507 57.304 58.000 -0.315 0.000 1.234 331 F CB 0.774 39.689 39.000 -0.141 0.000 1.016 331 F HN -0.153 nan 8.300 nan 0.000 0.510 332 G N 1.196 109.714 108.800 -0.469 0.000 2.491 332 G HA2 0.385 4.380 3.960 0.058 0.000 0.242 332 G HA3 0.385 4.380 3.960 0.058 0.000 0.242 332 G C -1.032 173.351 174.900 -0.861 0.000 1.266 332 G CA 0.049 44.720 45.100 -0.716 0.000 0.844 332 G HN 0.087 nan 8.290 nan 0.000 0.571 333 L N 1.175 122.250 121.223 -0.246 0.000 2.370 333 L HA 0.738 5.113 4.340 0.058 0.000 0.266 333 L C 0.118 177.110 176.870 0.204 0.000 1.002 333 L CA -0.594 54.201 54.840 -0.075 0.000 0.818 333 L CB 2.035 44.040 42.059 -0.090 0.000 1.325 333 L HN 0.937 nan 8.230 nan 0.000 0.418 334 C N 0.954 120.346 119.300 0.153 0.000 3.173 334 C HA 0.768 5.263 4.460 0.058 0.000 0.310 334 C C -1.155 173.849 174.990 0.023 0.000 1.306 334 C CA -1.248 57.832 59.018 0.103 0.000 1.426 334 C CB 1.798 29.556 27.740 0.030 0.000 1.800 334 C HN 0.880 nan 8.230 nan 0.000 0.470 335 K N 2.083 122.490 120.400 0.011 0.000 2.293 335 K HA 0.581 4.936 4.320 0.058 0.000 0.267 335 K C -0.715 175.876 176.600 -0.015 0.000 1.010 335 K CA -0.232 56.050 56.287 -0.009 0.000 0.875 335 K CB 1.131 33.625 32.500 -0.010 0.000 1.106 335 K HN 0.889 nan 8.250 nan 0.000 0.450 336 Q N 2.649 122.437 119.800 -0.021 0.000 2.347 336 Q HA 0.501 4.876 4.340 0.058 0.000 0.262 336 Q C 0.217 176.194 176.000 -0.038 0.000 0.980 336 Q CA -0.639 55.147 55.803 -0.029 0.000 0.867 336 Q CB 1.564 30.291 28.738 -0.019 0.000 1.242 336 Q HN 0.920 nan 8.270 nan 0.000 0.453 337 G N 3.130 111.904 108.800 -0.045 0.000 2.512 337 G HA2 -0.275 3.720 3.960 0.058 0.000 0.254 337 G HA3 -0.275 3.720 3.960 0.058 0.000 0.254 337 G C -0.409 174.470 174.900 -0.035 0.000 1.199 337 G CA 0.073 45.148 45.100 -0.043 0.000 0.941 337 G HN 0.735 nan 8.290 nan 0.000 0.569 338 D N 1.262 121.642 120.400 -0.034 0.000 2.460 338 D HA 0.474 5.149 4.640 0.058 0.000 0.229 338 D C 0.653 176.932 176.300 -0.036 0.000 1.170 338 D CA 1.089 55.071 54.000 -0.031 0.000 0.827 338 D CB 0.686 41.469 40.800 -0.029 0.000 0.973 338 D HN 0.439 nan 8.370 nan 0.000 0.496 339 S N -0.020 115.657 115.700 -0.039 0.000 2.811 339 S HA 0.714 5.219 4.470 0.058 0.000 0.311 339 S C -1.326 173.245 174.600 -0.050 0.000 1.152 339 S CA -0.773 57.398 58.200 -0.049 0.000 0.864 339 S CB 1.786 64.954 63.200 -0.053 0.000 1.226 339 S HN 0.149 nan 8.310 nan 0.000 0.541 340 I N 1.438 121.967 120.570 -0.068 0.000 2.619 340 I HA 0.602 4.807 4.170 0.058 0.000 0.292 340 I C -1.532 174.530 176.117 -0.092 0.000 1.100 340 I CA -0.551 60.708 61.300 -0.068 0.000 1.043 340 I CB 1.496 39.452 38.000 -0.072 0.000 1.239 340 I HN 0.522 nan 8.210 nan 0.000 0.420 341 K N 5.278 125.633 120.400 -0.075 0.000 2.433 341 K HA 0.742 5.096 4.320 0.058 0.000 0.252 341 K C -1.126 175.409 176.600 -0.108 0.000 1.015 341 K CA -0.831 55.403 56.287 -0.089 0.000 0.860 341 K CB 2.043 34.508 32.500 -0.057 0.000 1.359 341 K HN 0.608 nan 8.250 nan 0.000 0.452 342 A N 0.853 123.581 122.820 -0.153 0.000 2.301 342 A HA 0.532 4.887 4.320 0.058 0.000 0.312 342 A C -0.376 177.039 177.584 -0.281 0.000 1.182 342 A CA -0.343 51.545 52.037 -0.249 0.000 0.826 342 A CB 0.030 18.862 19.000 -0.279 0.000 1.134 342 A HN 0.853 nan 8.150 nan 0.000 0.501 343 Y N 0.543 120.570 120.300 -0.456 0.000 2.610 343 Y HA 0.499 5.084 4.550 0.059 0.000 0.254 343 Y C 0.713 176.285 175.900 -0.547 0.000 1.110 343 Y CA -0.429 57.297 58.100 -0.623 0.000 1.238 343 Y CB -0.374 37.454 38.460 -1.053 0.000 1.322 343 Y HN 0.624 nan 8.280 nan 0.000 0.547 344 G N 1.131 109.450 108.800 -0.801 0.000 2.370 344 G HA2 0.430 4.425 3.960 0.058 0.000 0.272 344 G HA3 0.430 4.425 3.960 0.058 0.000 0.272 344 G C 0.863 175.368 174.900 -0.658 0.000 1.208 344 G CA -0.058 44.598 45.100 -0.740 0.000 0.856 344 G HN 0.549 nan 8.290 nan 0.000 0.500 345 A N 2.464 124.881 122.820 -0.672 0.000 1.917 345 A HA -0.052 4.302 4.320 0.058 0.000 0.219 345 A C 2.610 179.923 177.584 -0.453 0.000 1.182 345 A CA 2.421 54.062 52.037 -0.659 0.000 0.633 345 A CB -0.817 17.515 19.000 -1.113 0.000 0.819 345 A HN 1.048 nan 8.150 nan 0.000 0.448 346 G N -0.836 107.511 108.800 -0.755 0.000 2.443 346 G HA2 -0.038 3.957 3.960 0.058 0.000 0.219 346 G HA3 -0.038 3.957 3.960 0.058 0.000 0.219 346 G C 1.483 176.051 174.900 -0.554 0.000 1.131 346 G CA 0.999 45.513 45.100 -0.977 0.000 0.775 346 G HN 0.460 nan 8.290 nan 0.000 0.547 347 L N -0.383 120.530 121.223 -0.516 0.000 2.168 347 L HA 0.167 4.542 4.340 0.058 0.000 0.203 347 L C 2.310 179.034 176.870 -0.243 0.000 1.078 347 L CA -0.100 54.579 54.840 -0.267 0.000 0.780 347 L CB -0.250 41.634 42.059 -0.293 0.000 0.939 347 L HN 0.038 nan 8.230 nan 0.000 0.451 348 L N 0.119 121.149 121.223 -0.321 0.000 2.456 348 L HA -0.089 4.286 4.340 0.058 0.000 0.224 348 L C 2.313 179.143 176.870 -0.065 0.000 1.148 348 L CA 1.582 56.258 54.840 -0.273 0.000 0.825 348 L CB -1.101 40.601 42.059 -0.595 0.000 0.937 348 L HN 0.365 nan 8.230 nan 0.000 0.450 349 S N -4.189 111.477 115.700 -0.057 0.000 2.559 349 S HA 0.143 4.648 4.470 0.058 0.000 0.226 349 S C 0.858 175.444 174.600 -0.024 0.000 1.000 349 S CA -0.171 58.048 58.200 0.032 0.000 0.948 349 S CB 0.254 63.547 63.200 0.154 0.000 0.870 349 S HN 0.182 nan 8.310 nan 0.000 0.497 350 S N 1.523 117.181 115.700 -0.071 0.000 2.667 350 S HA 0.446 4.951 4.470 0.058 0.000 0.304 350 S C 0.430 174.943 174.600 -0.144 0.000 1.135 350 S CA -0.935 57.187 58.200 -0.129 0.000 1.125 350 S CB -0.395 62.798 63.200 -0.011 0.000 0.996 350 S HN 0.418 nan 8.310 nan 0.000 0.474 351 F N 3.406 123.290 119.950 -0.110 0.000 2.494 351 F HA 0.260 4.821 4.527 0.056 0.000 0.298 351 F C 1.613 177.347 175.800 -0.111 0.000 1.106 351 F CA 0.692 58.585 58.000 -0.178 0.000 1.452 351 F CB -0.974 37.901 39.000 -0.209 0.000 1.085 351 F HN 0.547 nan 8.300 nan 0.000 0.569 352 G N 1.434 110.149 108.800 -0.142 0.000 2.454 352 G HA2 -0.217 3.777 3.960 0.058 0.000 0.214 352 G HA3 -0.217 3.777 3.960 0.058 0.000 0.214 352 G C 1.382 176.195 174.900 -0.145 0.000 1.217 352 G CA 0.670 45.803 45.100 0.054 0.000 0.799 352 G HN 0.607 nan 8.290 nan 0.000 0.538 353 E N 0.168 119.992 120.200 -0.627 0.000 2.476 353 E HA 0.188 4.573 4.350 0.058 0.000 0.191 353 E C 2.014 178.444 176.600 -0.284 0.000 1.064 353 E CA -0.242 55.596 56.400 -0.936 0.000 0.866 353 E CB 0.078 28.762 29.700 -1.693 0.000 0.952 353 E HN 0.317 nan 8.360 nan 0.000 0.492 354 L N 0.965 122.066 121.223 -0.203 0.000 2.109 354 L HA -0.069 4.305 4.340 0.058 0.000 0.207 354 L C 2.117 178.890 176.870 -0.162 0.000 1.086 354 L CA 1.787 56.515 54.840 -0.186 0.000 0.760 354 L CB -0.239 41.686 42.059 -0.223 0.000 0.910 354 L HN 0.092 nan 8.230 nan 0.000 0.437 355 Q N -1.816 117.907 119.800 -0.129 0.000 2.079 355 Q HA -0.240 4.135 4.340 0.058 0.000 0.200 355 Q C 2.117 178.164 176.000 0.078 0.000 0.974 355 Q CA 2.000 57.789 55.803 -0.023 0.000 0.840 355 Q CB -0.440 28.314 28.738 0.027 0.000 0.898 355 Q HN 0.640 nan 8.270 nan 0.000 0.430 356 Y N 0.933 121.199 120.300 -0.057 0.000 2.242 356 Y HA -0.237 4.349 4.550 0.059 0.000 0.291 356 Y C 2.365 178.257 175.900 -0.013 0.000 1.137 356 Y CA 1.221 59.318 58.100 -0.004 0.000 1.181 356 Y CB -0.521 37.957 38.460 0.030 0.000 0.989 356 Y HN 0.385 nan 8.280 nan 0.000 0.527 357 C N -0.134 119.084 119.300 -0.137 0.000 2.419 357 C HA -0.015 4.480 4.460 0.058 0.000 0.283 357 C C 1.957 176.715 174.990 -0.388 0.000 1.373 357 C CA 0.609 59.362 59.018 -0.442 0.000 1.781 357 C CB -1.656 25.647 27.740 -0.728 0.000 1.886 357 C HN 0.576 nan 8.230 nan 0.000 0.520 358 L N 2.013 123.107 121.223 -0.215 0.000 2.728 358 L HA 0.186 4.561 4.340 0.058 0.000 0.238 358 L C 1.510 178.299 176.870 -0.135 0.000 1.143 358 L CA 0.145 54.888 54.840 -0.163 0.000 0.937 358 L CB -0.261 41.723 42.059 -0.125 0.000 1.225 358 L HN 0.523 nan 8.230 nan 0.000 0.507 359 S N -1.237 114.367 115.700 -0.161 0.000 2.552 359 S HA 0.172 4.676 4.470 0.058 0.000 0.271 359 S C 0.837 175.352 174.600 -0.142 0.000 1.168 359 S CA -0.397 57.732 58.200 -0.118 0.000 1.026 359 S CB 1.050 64.198 63.200 -0.087 0.000 1.120 359 S HN 0.032 nan 8.310 nan 0.000 0.514 360 E N -0.339 119.800 120.200 -0.102 0.000 2.452 360 E HA 0.222 4.607 4.350 0.058 0.000 0.197 360 E C 1.661 178.209 176.600 -0.085 0.000 1.022 360 E CA 0.119 56.470 56.400 -0.082 0.000 0.890 360 E CB -0.006 29.667 29.700 -0.045 0.000 0.918 360 E HN 0.413 nan 8.360 nan 0.000 0.496 361 K N 1.036 121.371 120.400 -0.109 0.000 1.987 361 K HA -0.068 4.287 4.320 0.058 0.000 0.216 361 K C -1.304 175.255 176.600 -0.069 0.000 1.051 361 K CA 1.088 57.347 56.287 -0.047 0.000 0.942 361 K CB -1.692 30.851 32.500 0.072 0.000 0.722 361 K HN 0.295 nan 8.250 nan 0.000 0.444 362 P HA 0.007 nan 4.420 nan 0.000 0.269 362 P C -0.594 176.694 177.300 -0.020 0.000 1.215 362 P CA 0.211 63.269 63.100 -0.070 0.000 0.780 362 P CB 0.556 32.236 31.700 -0.034 0.000 0.898 363 K N 1.994 122.387 120.400 -0.012 0.000 2.172 363 K HA 0.365 4.720 4.320 0.058 0.000 0.276 363 K C -0.926 175.641 176.600 -0.056 0.000 1.013 363 K CA -0.665 55.595 56.287 -0.045 0.000 0.913 363 K CB 0.338 32.798 32.500 -0.067 0.000 1.055 363 K HN 0.255 nan 8.250 nan 0.000 0.461 364 L N 5.208 126.394 121.223 -0.062 0.000 2.329 364 L HA 0.560 4.935 4.340 0.058 0.000 0.279 364 L C -0.626 176.167 176.870 -0.128 0.000 1.014 364 L CA -0.505 54.293 54.840 -0.070 0.000 0.814 364 L CB 1.438 43.479 42.059 -0.030 0.000 1.257 364 L HN 0.631 nan 8.230 nan 0.000 0.424 365 L N 3.170 124.275 121.223 -0.196 0.000 2.424 365 L HA 0.574 4.949 4.340 0.058 0.000 0.258 365 L C -2.447 174.408 176.870 -0.026 0.000 0.995 365 L CA -1.836 52.899 54.840 -0.176 0.000 0.821 365 L CB 2.760 44.601 42.059 -0.363 0.000 1.383 365 L HN 0.344 nan 8.230 nan 0.000 0.410 366 P HA 0.079 nan 4.420 nan 0.000 0.271 366 P C -0.737 176.717 177.300 0.257 0.000 1.216 366 P CA -0.379 62.795 63.100 0.124 0.000 0.776 366 P CB 0.564 32.312 31.700 0.079 0.000 0.881 367 L N 4.073 125.431 121.223 0.225 0.000 2.500 367 L HA 0.121 4.496 4.340 0.058 0.000 0.272 367 L C -0.110 176.800 176.870 0.066 0.000 1.149 367 L CA 1.011 55.957 54.840 0.176 0.000 0.897 367 L CB -0.720 41.423 42.059 0.141 0.000 1.178 367 L HN 0.355 nan 8.230 nan 0.000 0.473 368 E N 4.846 125.029 120.200 -0.028 0.000 2.302 368 E HA 0.109 4.493 4.350 0.058 0.000 0.263 368 E C 0.320 176.856 176.600 -0.108 0.000 0.897 368 E CA -0.649 55.737 56.400 -0.024 0.000 0.809 368 E CB 1.539 31.256 29.700 0.029 0.000 1.270 368 E HN 0.461 nan 8.360 nan 0.000 0.410 369 L N 2.786 123.970 121.223 -0.065 0.000 2.013 369 L HA -0.272 4.103 4.340 0.058 0.000 0.212 369 L C 2.483 179.320 176.870 -0.055 0.000 1.073 369 L CA 1.886 56.673 54.840 -0.089 0.000 0.753 369 L CB -0.561 41.506 42.059 0.014 0.000 0.890 369 L HN 0.632 nan 8.230 nan 0.000 0.432 370 E N -0.117 120.096 120.200 0.021 0.000 2.331 370 E HA -0.231 4.154 4.350 0.058 0.000 0.199 370 E C 1.643 178.250 176.600 0.012 0.000 1.008 370 E CA 1.275 57.702 56.400 0.046 0.000 0.843 370 E CB -0.260 29.477 29.700 0.062 0.000 0.761 370 E HN 0.555 nan 8.360 nan 0.000 0.507 371 K N -0.200 120.182 120.400 -0.031 0.000 2.367 371 K HA 0.155 4.509 4.320 0.058 0.000 0.198 371 K C 2.081 178.616 176.600 -0.108 0.000 1.132 371 K CA 0.702 56.976 56.287 -0.022 0.000 0.941 371 K CB 0.379 32.900 32.500 0.034 0.000 1.052 371 K HN -0.028 nan 8.250 nan 0.000 0.507 372 T N 1.547 115.904 114.554 -0.328 0.000 2.821 372 T HA -0.078 4.307 4.350 0.058 0.000 0.267 372 T C 2.000 176.582 174.700 -0.196 0.000 1.046 372 T CA 1.285 63.011 62.100 -0.624 0.000 1.139 372 T CB -0.159 68.163 68.868 -0.910 0.000 0.871 372 T HN 0.254 nan 8.240 nan 0.000 0.454 373 A N 1.731 124.466 122.820 -0.142 0.000 2.024 373 A HA -0.013 4.342 4.320 0.058 0.000 0.220 373 A C 2.083 179.696 177.584 0.048 0.000 1.164 373 A CA 1.326 53.322 52.037 -0.068 0.000 0.643 373 A CB -0.790 18.131 19.000 -0.132 0.000 0.806 373 A HN 0.763 nan 8.150 nan 0.000 0.451 374 I N -3.681 116.918 120.570 0.048 0.000 3.976 374 I HA 0.302 4.507 4.170 0.058 0.000 0.337 374 I C 0.417 176.603 176.117 0.114 0.000 1.359 374 I CA -0.460 60.885 61.300 0.075 0.000 1.098 374 I CB 0.012 38.039 38.000 0.046 0.000 1.027 374 I HN 0.083 nan 8.210 nan 0.000 0.394 375 Q N 2.609 122.512 119.800 0.172 0.000 2.340 375 Q HA 0.304 4.679 4.340 0.058 0.000 0.249 375 Q C -0.526 175.701 176.000 0.379 0.000 0.957 375 Q CA 0.137 56.084 55.803 0.240 0.000 0.882 375 Q CB 0.757 29.601 28.738 0.178 0.000 1.235 375 Q HN 0.356 nan 8.270 nan 0.000 0.439 376 N N 2.181 121.035 118.700 0.257 0.000 2.524 376 N HA 0.323 5.098 4.740 0.058 0.000 0.283 376 N C -1.015 174.658 175.510 0.272 0.000 1.142 376 N CA -0.046 53.078 53.050 0.122 0.000 0.984 376 N CB 0.896 39.384 38.487 0.001 0.000 1.155 376 N HN 0.583 nan 8.380 nan 0.000 0.467 377 Y N -2.582 117.735 120.300 0.028 0.000 2.677 377 Y HA 0.578 5.163 4.550 0.057 0.000 0.334 377 Y C -0.232 175.575 175.900 -0.156 0.000 1.154 377 Y CA -1.164 56.906 58.100 -0.049 0.000 1.070 377 Y CB 0.904 39.197 38.460 -0.278 0.000 1.294 377 Y HN 0.292 nan 8.280 nan 0.000 0.475 378 T N -0.005 114.577 114.554 0.045 0.000 2.940 378 T HA 0.523 4.908 4.350 0.058 0.000 0.288 378 T C 0.170 174.891 174.700 0.034 0.000 1.033 378 T CA -0.086 61.989 62.100 -0.043 0.000 1.033 378 T CB 1.300 70.147 68.868 -0.036 0.000 1.079 378 T HN 1.202 nan 8.240 nan 0.000 0.496 379 V N 0.618 120.491 119.914 -0.067 0.000 3.502 379 V HA 0.318 4.473 4.120 0.058 0.000 0.288 379 V C 1.391 177.428 176.094 -0.094 0.000 1.461 379 V CA 0.686 62.883 62.300 -0.171 0.000 1.029 379 V CB -0.193 31.326 31.823 -0.507 0.000 0.843 379 V HN 0.957 nan 8.190 nan 0.000 0.438 380 T N -3.099 111.481 114.554 0.043 0.000 3.084 380 T HA 0.459 4.844 4.350 0.058 0.000 0.270 380 T C 0.262 175.100 174.700 0.229 0.000 1.008 380 T CA -0.089 62.110 62.100 0.166 0.000 0.900 380 T CB 0.500 69.476 68.868 0.181 0.000 1.084 380 T HN 0.441 nan 8.240 nan 0.000 0.538 381 E N 0.265 120.509 120.200 0.074 0.000 2.454 381 E HA 0.415 4.800 4.350 0.058 0.000 0.279 381 E C -0.991 175.527 176.600 -0.138 0.000 1.029 381 E CA -1.057 55.234 56.400 -0.182 0.000 0.831 381 E CB 1.028 30.614 29.700 -0.190 0.000 1.405 381 E HN 0.300 nan 8.360 nan 0.000 0.463 382 F N 1.465 121.113 119.950 -0.503 0.000 2.563 382 F HA -0.005 4.556 4.527 0.057 0.000 0.363 382 F C 1.467 177.068 175.800 -0.332 0.000 1.123 382 F CA -0.427 57.298 58.000 -0.457 0.000 1.307 382 F CB 0.532 39.064 39.000 -0.780 0.000 1.115 382 F HN -0.052 nan 8.300 nan 0.000 0.592 383 Q N 4.830 124.553 119.800 -0.128 0.000 2.337 383 Q HA 0.050 4.425 4.340 0.058 0.000 0.270 383 Q C -1.542 174.359 176.000 -0.164 0.000 1.002 383 Q CA -1.516 54.128 55.803 -0.264 0.000 0.888 383 Q CB 0.581 28.941 28.738 -0.630 0.000 1.222 383 Q HN 0.357 nan 8.270 nan 0.000 0.400 384 P HA 0.064 nan 4.420 nan 0.000 0.251 384 P C -0.217 177.033 177.300 -0.083 0.000 1.223 384 P CA 0.268 63.370 63.100 0.004 0.000 0.796 384 P CB 0.581 32.283 31.700 0.003 0.000 1.068 385 L N -0.443 120.638 121.223 -0.236 0.000 2.482 385 L HA 0.526 4.901 4.340 0.058 0.000 0.263 385 L C -1.834 174.815 176.870 -0.368 0.000 0.957 385 L CA -1.211 53.478 54.840 -0.252 0.000 0.836 385 L CB 1.679 43.640 42.059 -0.163 0.000 1.324 385 L HN -0.258 nan 8.230 nan 0.000 0.406 386 Y N 3.103 123.384 120.300 -0.032 0.000 2.499 386 Y HA 0.595 5.179 4.550 0.057 0.000 0.347 386 Y C -1.181 174.619 175.900 -0.166 0.000 0.987 386 Y CA -0.491 57.636 58.100 0.045 0.000 1.044 386 Y CB 2.100 40.589 38.460 0.048 0.000 1.245 386 Y HN 0.446 nan 8.280 nan 0.000 0.461 387 Y N 1.153 121.569 120.300 0.194 0.000 2.328 387 Y HA 0.499 5.084 4.550 0.058 0.000 0.337 387 Y C -0.359 175.606 175.900 0.109 0.000 1.008 387 Y CA -0.941 57.200 58.100 0.069 0.000 1.129 387 Y CB 1.314 39.771 38.460 -0.006 0.000 1.185 387 Y HN 0.229 nan 8.280 nan 0.000 0.476 388 V N 4.412 124.438 119.914 0.187 0.000 2.432 388 V HA 0.599 4.754 4.120 0.058 0.000 0.275 388 V C 0.292 176.481 176.094 0.157 0.000 1.043 388 V CA -0.827 61.558 62.300 0.142 0.000 0.925 388 V CB 0.774 32.637 31.823 0.067 0.000 0.985 388 V HN 0.887 nan 8.190 nan 0.000 0.466 389 A N 3.719 126.643 122.820 0.173 0.000 2.279 389 A HA 0.529 4.884 4.320 0.058 0.000 0.303 389 A C 1.065 178.693 177.584 0.073 0.000 1.108 389 A CA -0.432 51.685 52.037 0.133 0.000 0.830 389 A CB 0.451 19.539 19.000 0.147 0.000 1.106 389 A HN 0.789 nan 8.150 nan 0.000 0.493 390 E N 0.109 120.338 120.200 0.049 0.000 2.204 390 E HA -0.049 4.336 4.350 0.058 0.000 0.195 390 E C 0.431 177.037 176.600 0.010 0.000 0.990 390 E CA 1.482 57.897 56.400 0.024 0.000 0.821 390 E CB -0.160 29.550 29.700 0.017 0.000 0.750 390 E HN 0.802 nan 8.360 nan 0.000 0.477 391 S N -2.373 113.331 115.700 0.007 0.000 2.622 391 S HA 0.158 4.663 4.470 0.058 0.000 0.275 391 S C 0.255 174.850 174.600 -0.008 0.000 1.112 391 S CA -0.744 57.454 58.200 -0.003 0.000 0.837 391 S CB -0.317 62.875 63.200 -0.012 0.000 1.082 391 S HN 0.075 nan 8.310 nan 0.000 0.456 392 F N 1.820 121.624 119.950 -0.243 0.000 2.161 392 F HA -0.197 4.365 4.527 0.058 0.000 0.300 392 F C 2.050 177.653 175.800 -0.328 0.000 1.089 392 F CA 1.660 59.405 58.000 -0.425 0.000 1.282 392 F CB -0.127 38.665 39.000 -0.346 0.000 1.010 392 F HN 0.651 nan 8.300 nan 0.000 0.485 393 N N 0.542 119.205 118.700 -0.061 0.000 2.106 393 N HA -0.214 4.561 4.740 0.058 0.000 0.188 393 N C 1.349 176.791 175.510 -0.113 0.000 1.029 393 N CA 1.717 54.677 53.050 -0.151 0.000 0.848 393 N CB -0.703 37.716 38.487 -0.113 0.000 1.007 393 N HN 0.355 nan 8.380 nan 0.000 0.423 394 D N 0.931 121.296 120.400 -0.058 0.000 2.178 394 D HA -0.018 4.657 4.640 0.058 0.000 0.201 394 D C 1.813 178.097 176.300 -0.027 0.000 0.980 394 D CA 1.027 55.008 54.000 -0.032 0.000 0.842 394 D CB -0.031 40.765 40.800 -0.006 0.000 0.948 394 D HN 0.219 nan 8.370 nan 0.000 0.472 395 A N 0.494 123.295 122.820 -0.032 0.000 1.865 395 A HA -0.229 4.126 4.320 0.058 0.000 0.217 395 A C 2.158 179.700 177.584 -0.071 0.000 1.191 395 A CA 1.876 53.913 52.037 0.001 0.000 0.623 395 A CB -0.543 18.445 19.000 -0.020 0.000 0.826 395 A HN 0.219 nan 8.150 nan 0.000 0.444 396 K N -0.545 119.700 120.400 -0.259 0.000 2.026 396 K HA -0.138 4.217 4.320 0.058 0.000 0.208 396 K C 2.097 178.586 176.600 -0.185 0.000 1.048 396 K CA 1.399 57.357 56.287 -0.549 0.000 0.929 396 K CB -0.144 31.898 32.500 -0.764 0.000 0.713 396 K HN 0.363 nan 8.250 nan 0.000 0.439 397 E N 1.261 121.400 120.200 -0.101 0.000 2.049 397 E HA -0.215 4.170 4.350 0.058 0.000 0.198 397 E C 1.852 178.488 176.600 0.059 0.000 1.007 397 E CA 1.449 57.844 56.400 -0.010 0.000 0.809 397 E CB -0.086 29.606 29.700 -0.013 0.000 0.749 397 E HN 0.280 nan 8.360 nan 0.000 0.450 398 K N 0.285 120.723 120.400 0.063 0.000 2.009 398 K HA -0.134 4.220 4.320 0.058 0.000 0.210 398 K C 2.300 179.012 176.600 0.188 0.000 1.049 398 K CA 1.651 58.004 56.287 0.110 0.000 0.929 398 K CB -0.400 32.153 32.500 0.089 0.000 0.714 398 K HN -0.016 nan 8.250 nan 0.000 0.440 399 V N 1.681 121.730 119.914 0.224 0.000 2.282 399 V HA -0.291 3.864 4.120 0.058 0.000 0.249 399 V C 2.325 178.647 176.094 0.380 0.000 1.057 399 V CA 1.789 64.297 62.300 0.347 0.000 1.032 399 V CB -0.650 31.486 31.823 0.522 0.000 0.645 399 V HN 0.315 nan 8.190 nan 0.000 0.447 400 R N 0.296 121.001 120.500 0.342 0.000 2.080 400 R HA -0.167 4.208 4.340 0.058 0.000 0.236 400 R C 2.318 178.726 176.300 0.180 0.000 1.137 400 R CA 1.764 58.017 56.100 0.256 0.000 0.943 400 R CB -0.667 29.756 30.300 0.206 0.000 0.846 400 R HN 0.566 nan 8.270 nan 0.000 0.431 401 N N 0.628 119.425 118.700 0.161 0.000 2.061 401 N HA -0.213 4.562 4.740 0.058 0.000 0.193 401 N C 1.657 177.245 175.510 0.130 0.000 1.030 401 N CA 1.379 54.500 53.050 0.118 0.000 0.856 401 N CB -0.459 38.094 38.487 0.110 0.000 1.023 401 N HN 0.138 nan 8.380 nan 0.000 0.424 402 F N 1.805 121.803 119.950 0.080 0.000 2.102 402 F HA -0.113 4.449 4.527 0.058 0.000 0.298 402 F C 2.323 178.169 175.800 0.076 0.000 1.105 402 F CA 1.554 59.606 58.000 0.086 0.000 1.239 402 F CB -0.480 38.588 39.000 0.112 0.000 0.991 402 F HN 0.033 nan 8.300 nan 0.000 0.474 403 A N 0.537 123.511 122.820 0.256 0.000 1.940 403 A HA -0.114 4.241 4.320 0.058 0.000 0.219 403 A C 2.237 179.780 177.584 -0.069 0.000 1.176 403 A CA 1.746 53.853 52.037 0.118 0.000 0.631 403 A CB -1.617 17.484 19.000 0.170 0.000 0.814 403 A HN 0.543 nan 8.150 nan 0.000 0.446 404 A N -1.533 121.258 122.820 -0.048 0.000 2.235 404 A HA 0.181 4.536 4.320 0.058 0.000 0.208 404 A C 1.767 179.257 177.584 -0.156 0.000 1.172 404 A CA 1.498 53.482 52.037 -0.088 0.000 0.786 404 A CB -0.621 18.356 19.000 -0.037 0.000 0.804 404 A HN 0.379 nan 8.150 nan 0.000 0.479 405 T N -0.091 114.318 114.554 -0.241 0.000 3.022 405 T HA 0.254 4.639 4.350 0.058 0.000 0.250 405 T C 0.582 175.039 174.700 -0.405 0.000 1.060 405 T CA -0.189 61.735 62.100 -0.293 0.000 1.013 405 T CB -0.213 68.464 68.868 -0.318 0.000 0.982 405 T HN 0.378 nan 8.240 nan 0.000 0.508 406 I N 3.808 124.103 120.570 -0.458 0.000 2.671 406 I HA 0.095 4.299 4.170 0.058 0.000 0.285 406 I C -2.206 173.574 176.117 -0.562 0.000 1.148 406 I CA -1.622 59.322 61.300 -0.593 0.000 1.386 406 I CB 0.142 37.911 38.000 -0.386 0.000 1.406 406 I HN -0.037 nan 8.210 nan 0.000 0.540 407 P HA 0.339 nan 4.420 nan 0.000 0.272 407 P C -1.102 175.935 177.300 -0.438 0.000 1.230 407 P CA -0.440 62.378 63.100 -0.469 0.000 0.788 407 P CB 0.656 32.111 31.700 -0.408 0.000 0.949 408 R N 0.497 120.772 120.500 -0.374 0.000 3.329 408 R HA 0.219 4.593 4.340 0.058 0.000 0.251 408 R C -2.873 173.208 176.300 -0.366 0.000 1.023 408 R CA -1.365 54.478 56.100 -0.429 0.000 1.009 408 R CB -0.221 29.636 30.300 -0.740 0.000 1.250 408 R HN 0.171 nan 8.270 nan 0.000 0.518 409 P HA 0.033 nan 4.420 nan 0.000 0.285 409 P C -0.994 176.460 177.300 0.258 0.000 1.521 409 P CA 0.550 63.694 63.100 0.075 0.000 0.792 409 P CB -0.607 31.203 31.700 0.184 0.000 1.613 410 F N -4.683 115.244 119.950 -0.039 0.000 3.132 410 F HA 0.535 5.097 4.527 0.058 0.000 0.331 410 F C -1.492 174.276 175.800 -0.053 0.000 1.108 410 F CA -1.220 56.764 58.000 -0.028 0.000 0.858 410 F CB -0.094 38.909 39.000 0.005 0.000 1.420 410 F HN -0.362 nan 8.300 nan 0.000 0.454 411 S N 0.206 116.012 115.700 0.178 0.000 2.634 411 S HA 0.917 5.422 4.470 0.058 0.000 0.296 411 S C -1.048 173.673 174.600 0.203 0.000 1.104 411 S CA -0.291 57.937 58.200 0.046 0.000 0.920 411 S CB 2.133 65.340 63.200 0.011 0.000 1.111 411 S HN 1.503 nan 8.310 nan 0.000 0.493 412 V N -0.206 119.762 119.914 0.089 0.000 3.007 412 V HA 0.877 5.032 4.120 0.058 0.000 0.311 412 V C -0.936 175.182 176.094 0.041 0.000 1.120 412 V CA -1.017 61.350 62.300 0.111 0.000 0.980 412 V CB 1.896 33.787 31.823 0.113 0.000 1.033 412 V HN 0.942 nan 8.190 nan 0.000 0.429 413 R N 2.289 122.817 120.500 0.046 0.000 2.522 413 R HA 0.470 4.845 4.340 0.058 0.000 0.283 413 R C -2.181 174.140 176.300 0.034 0.000 1.074 413 R CA -0.631 55.484 56.100 0.026 0.000 0.925 413 R CB 1.926 32.236 30.300 0.016 0.000 1.205 413 R HN 0.976 nan 8.270 nan 0.000 0.436 414 Y N 3.327 123.551 120.300 -0.127 0.000 2.335 414 Y HA 0.224 4.809 4.550 0.059 0.000 0.331 414 Y C -0.578 175.255 175.900 -0.111 0.000 1.094 414 Y CA -0.218 57.778 58.100 -0.174 0.000 1.253 414 Y CB 1.081 39.372 38.460 -0.281 0.000 1.203 414 Y HN 0.570 nan 8.280 nan 0.000 0.508 415 D N 8.904 128.908 120.400 -0.660 0.000 2.412 415 D HA 0.230 4.905 4.640 0.058 0.000 0.224 415 D C -1.965 173.776 176.300 -0.932 0.000 1.093 415 D CA -2.596 51.087 54.000 -0.527 0.000 0.850 415 D CB 1.636 42.293 40.800 -0.240 0.000 1.046 415 D HN 0.389 nan 8.370 nan 0.000 0.507 416 P HA -0.140 nan 4.420 nan 0.000 0.226 416 P C 0.940 177.970 177.300 -0.450 0.000 1.153 416 P CA 0.851 63.587 63.100 -0.607 0.000 0.777 416 P CB 0.200 31.654 31.700 -0.411 0.000 0.794 417 Y N 1.143 121.334 120.300 -0.182 0.000 2.176 417 Y HA -0.098 4.487 4.550 0.059 0.000 0.291 417 Y C 2.779 178.626 175.900 -0.088 0.000 1.122 417 Y CA 1.928 59.968 58.100 -0.099 0.000 1.128 417 Y CB -1.104 37.307 38.460 -0.081 0.000 1.005 417 Y HN 0.050 nan 8.280 nan 0.000 0.509 418 T N -2.828 111.740 114.554 0.024 0.000 3.081 418 T HA 0.054 4.438 4.350 0.058 0.000 0.250 418 T C 0.478 175.161 174.700 -0.029 0.000 1.100 418 T CA 0.136 62.238 62.100 0.003 0.000 1.038 418 T CB -0.136 68.731 68.868 -0.002 0.000 0.962 418 T HN 0.340 nan 8.240 nan 0.000 0.516 419 Q N 0.767 120.480 119.800 -0.144 0.000 2.460 419 Q HA -0.150 4.225 4.340 0.058 0.000 0.311 419 Q C -0.531 175.555 176.000 0.145 0.000 1.396 419 Q CA 0.397 56.182 55.803 -0.029 0.000 0.838 419 Q CB -1.123 27.712 28.738 0.162 0.000 1.140 419 Q HN 0.647 nan 8.270 nan 0.000 0.415 420 R N -0.095 120.377 120.500 -0.047 0.000 2.836 420 R HA 0.597 4.972 4.340 0.058 0.000 0.269 420 R C -0.495 175.843 176.300 0.063 0.000 1.010 420 R CA -1.159 55.010 56.100 0.115 0.000 0.930 420 R CB 1.335 31.662 30.300 0.044 0.000 1.218 420 R HN 0.024 nan 8.270 nan 0.000 0.473 421 I N 1.614 122.259 120.570 0.125 0.000 2.353 421 I HA 0.206 4.411 4.170 0.058 0.000 0.293 421 I C 0.242 176.394 176.117 0.057 0.000 0.992 421 I CA -0.193 61.156 61.300 0.083 0.000 1.268 421 I CB 1.381 39.454 38.000 0.123 0.000 1.387 421 I HN 0.608 nan 8.210 nan 0.000 0.478 422 E N 6.108 126.336 120.200 0.047 0.000 2.133 422 E HA 0.402 4.787 4.350 0.058 0.000 0.274 422 E C -0.882 175.764 176.600 0.077 0.000 0.930 422 E CA -0.682 55.741 56.400 0.039 0.000 0.770 422 E CB 1.546 31.256 29.700 0.016 0.000 1.104 422 E HN 0.449 nan 8.360 nan 0.000 0.403 423 V N 4.520 124.474 119.914 0.068 0.000 2.356 423 V HA 0.322 4.477 4.120 0.058 0.000 0.258 423 V C 0.312 176.459 176.094 0.089 0.000 1.065 423 V CA -0.615 61.744 62.300 0.098 0.000 0.935 423 V CB -0.348 31.473 31.823 -0.002 0.000 1.061 423 V HN 0.584 nan 8.190 nan 0.000 0.484 424 L N 0.000 121.299 121.223 0.126 0.000 2.949 424 L HA 0.000 4.375 4.340 0.058 0.000 0.249 424 L CA 0.000 54.896 54.840 0.093 0.000 0.813 424 L CB 0.000 42.102 42.059 0.072 0.000 0.961 424 L HN 0.000 nan 8.230 nan 0.000 0.502